4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid

C19H23NO5S — CID 22672084

IUPAC4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N(C(C)C)S(C)(=O)=O)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H23NO5S/c1-13(2)20(26(4,23)24)17-10-5-14(3)11-18(17)25-12-15-6-8-16(9-7-15)19(21)22/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyRSYXEXKBOHZZNV-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.45
Rot. Bonds7

About 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid

4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid (PubChem CID 22672084) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
PubChem CID22672084
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N(C(C)C)S(C)(=O)=O)c(OCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H23NO5S/c1-13(2)20(26(4,23)24)17-10-5-14(3)11-18(17)25-12-15-6-8-16(9-7-15)19(21)22/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyRSYXEXKBOHZZNV-UHFFFAOYSA-N
XLogP3.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671993
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671965
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 23106348
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
1-cyclopentyl-N-(4-methyl-2-phenylmethoxyphenyl)-N-propan-2-ylmethanesulfonamide
CID 141001978

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid (CID 22672084) is 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid is Cc1ccc(N(C(C)C)S(C)(=O)=O)c(OCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is RSYXEXKBOHZZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13(2)20(26(4,23)24)17-10-5-14(3)11-18(17)25-12-15-6-8-16(9-7-15)19(21)22/h5-11,13H,12H2,1-4H3,(H,21,22).
What are the key properties of 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid?
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).