(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid

C16H14N2O4S — CID 1491108

IUPAC(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H14N2O4S/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-23(21,22)14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m1/s1
InChIKeyBEGPCWOPUVAXQP-OAHLLOKOSA-N
MW330.37 g/mol
LogP1.53
Rot. Bonds6

About (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid

(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid (PubChem CID 1491108) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
PubChem CID1491108
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
SMILESN#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H14N2O4S/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-23(21,22)14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m1/s1
InChIKeyBEGPCWOPUVAXQP-OAHLLOKOSA-N
XLogP1.53
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-[(4-cyanophenyl)sulfonylamino]-3-(2-fluorophenyl)propanoic acid
CID 151395385
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
2-[[(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]acetic acid
CID 71429394
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]propanamide
CID 142626954
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid?
The IUPAC name of (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid (CID 1491108) is (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid is N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid?
The InChIKey is BEGPCWOPUVAXQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14N2O4S/c17-11-13-8-6-12(7-9-13)10-15(16(19)20)18-23(21,22)14-4-2-1-3-5-14/h1-9,15,18H,10H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid?
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid has a molecular weight of 330.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 1491108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).