2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

C29H34N2O7S2 — CID 10121172

IUPAC2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N(Cc4ccccc4)S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C29H34N2O7S2/c1-38-26-16-10-22(11-17-26)23-12-18-27(19-13-23)40(36,37)30-28(29(32)33)24-8-14-25(15-9-24)31(39(2,34)35)20-21-6-4-3-5-7-21/h3-7,10-13,16-19,24-25,28,30H,8-9,14-15,20H2,1-2H3,(H,32,33)
InChIKeyFJMWNRSBRNIQDC-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.11
Rot. Bonds11

About 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 10121172) has the molecular formula C29H34N2O7S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
PubChem CID10121172
Molecular FormulaC29H34N2O7S2
Molecular Weight586.73 g/mol
Exact Mass586.18
IUPAC Name2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N(Cc4ccccc4)S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C29H34N2O7S2/c1-38-26-16-10-22(11-17-26)23-12-18-27(19-13-23)40(36,37)30-28(29(32)33)24-8-14-25(15-9-24)31(39(2,34)35)20-21-6-4-3-5-7-21/h3-7,10-13,16-19,24-25,28,30H,8-9,14-15,20H2,1-2H3,(H,32,33)
InChIKeyFJMWNRSBRNIQDC-UHFFFAOYSA-N
XLogP4.11
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid with MolForge

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Related Compounds

methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate
CID 70031675
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 11070986
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]acetic acid
CID 10207095
(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 101103825
2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 70035756
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
2-[(4-acetylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695392
2-(benzenesulfonamido)-2-cyclohexylacetic acid
CID 61015306
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (CID 10121172) is 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N(Cc4ccccc4)S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is FJMWNRSBRNIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S2/c1-38-26-16-10-22(11-17-26)23-12-18-27(19-13-23)40(36,37)30-28(29(32)33)24-8-14-25(15-9-24)31(39(2,34)35)20-21-6-4-3-5-7-21/h3-7,10-13,16-19,24-25,28,30H,8-9,14-15,20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 586.73 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 10121172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).