4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid

C17H17NO3S — CID 167984259

IUPAC4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
SMILESCSc1ccccc1C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO3S/c1-18(11-12-7-9-13(10-8-12)17(20)21)16(19)14-5-3-4-6-15(14)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyRFMIDLAWTCOBOQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.38
Rot. Bonds5

About 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid

4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid (PubChem CID 167984259) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
PubChem CID167984259
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
SMILESCSc1ccccc1C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO3S/c1-18(11-12-7-9-13(10-8-12)17(20)21)16(19)14-5-3-4-6-15(14)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyRFMIDLAWTCOBOQ-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-2-methylsulfanylbenzamide
CID 78906458
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 31362954
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
N-[(2-methoxyphenyl)methyl]-N-methyl-2-methylsulfanylbenzamide
CID 38005257
4-[[[2-(cyclopropylmethoxy)benzoyl]-methylamino]methyl]benzoic acid
CID 119225982
2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid
CID 130372742
4-[[1H-indazole-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 166202110
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
N-benzyl-2-(4-bromobenzoyl)-N-methylbenzamide
CID 25465829

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid (CID 167984259) is 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid is CSc1ccccc1C(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is RFMIDLAWTCOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18(11-12-7-9-13(10-8-12)17(20)21)16(19)14-5-3-4-6-15(14)22-2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid?
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 167984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).