2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate

C17H18NO4S- — CID 4984236

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])cc1C
InChIInChI=1S/C17H19NO4S/c1-12-8-9-15(10-13(12)2)23(21,22)18-16(17(19)20)11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3,(H,19,20)/p-1
InChIKeyJSHQMHPOQIOUQR-UHFFFAOYSA-M
MW332.40 g/mol
LogP0.94
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate

2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 4984236) has the molecular formula C17H18NO4S- and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID4984236
Molecular FormulaC17H18NO4S-
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])cc1C
InChIInChI=1S/C17H19NO4S/c1-12-8-9-15(10-13(12)2)23(21,22)18-16(17(19)20)11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3,(H,19,20)/p-1
InChIKeyJSHQMHPOQIOUQR-UHFFFAOYSA-M
XLogP0.94
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 10247434
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
CID 2185117
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 28542046
(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate (CID 4984236) is 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is JSHQMHPOQIOUQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S/c1-12-8-9-15(10-13(12)2)23(21,22)18-16(17(19)20)11-14-6-4-3-5-7-14/h3-10,16,18H,11H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate?
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 332.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 4984236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).