2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid

C101H108N4O19S2 — CID 161422879

IUPAC2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCS(=O)(=O)N(C)Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1.CN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S.2C20H22O3.C19H21NO3.C18H20N2O5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28;1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-3-26(24,25)20(2)12-13-7-6-8-14(11-13)19-17(21)15-9-4-5-10-16(15)18(22)23/h2-14H,15-17H2,1H3,(H,27,28);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyVWYXERPJYHSZSR-UHFFFAOYSA-N
MW1746.12 g/mol
LogP19.40
Rot. Bonds36

About 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid

2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 161422879) has the molecular formula C101H108N4O19S2 and a molecular weight of 1746.12 g/mol. Its IUPAC name is 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID161422879
Molecular FormulaC101H108N4O19S2
Molecular Weight1746.12 g/mol
Exact Mass1744.70
IUPAC Name2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCS(=O)(=O)N(C)Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1.CN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S.2C20H22O3.C19H21NO3.C18H20N2O5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28;1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-3-26(24,25)20(2)12-13-7-6-8-14(11-13)19-17(21)15-9-4-5-10-16(15)18(22)23/h2-14H,15-17H2,1H3,(H,27,28);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyVWYXERPJYHSZSR-UHFFFAOYSA-N
XLogP19.40
TPSA370.67 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.12
LogP ≤ 519.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid
CID 159587762
2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid
CID 157207538
6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid
CID 123744819
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dimethylbenzamide
CID 26899300
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
2-[(3-butylphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118196
2-[3-[(2,4-dimethylbenzoyl)amino]phenyl]acetic acid
CID 65346128
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
2-[(4-butyl-3-carbamoylphenyl)carbamoyl]benzoic acid
CID 118894327
2,4-dimethyl-N-(4-propylphenyl)benzamide
CID 42237293
2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
CID 22246825
2-(3-butylanilino)benzoic acid
CID 86186147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid (CID 161422879) is 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCS(=O)(=O)N(C)Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1.CN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is VWYXERPJYHSZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S.2C20H22O3.C19H21NO3.C18H20N2O5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28;1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-3-26(24,25)20(2)12-13-7-6-8-14(11-13)19-17(21)15-9-4-5-10-16(15)18(22)23/h2-14H,15-17H2,1H3,(H,27,28);5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);4-11H,3,12H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid?
2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 1746.12 g/mol, XLogP of 19.40, 36 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 161422879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).