(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid

C16H14N2O4S — CID 139506987

IUPAC(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid
SMILESC#Cc1ccc(NS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-2-12-8-10-14(11-9-12)17-23(21,22)18-15(16(19)20)13-6-4-3-5-7-13/h1,3-11,15,17-18H,(H,19,20)/t15-/m0/s1
InChIKeyLJYGSXBWOKYBFC-HNNXBMFYSA-N
MW330.37 g/mol
LogP1.74
Rot. Bonds6

About (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid

(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid (PubChem CID 139506987) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid
PubChem CID139506987
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid
SMILESC#Cc1ccc(NS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-2-12-8-10-14(11-9-12)17-23(21,22)18-15(16(19)20)13-6-4-3-5-7-13/h1,3-11,15,17-18H,(H,19,20)/t15-/m0/s1
InChIKeyLJYGSXBWOKYBFC-HNNXBMFYSA-N
XLogP1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
CID 154719271
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid
CID 158832003
1-N,4-N-bis(phenylsulfamoyl)benzene-1,4-diamine
CID 139179736
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 43089617
(2R)-2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 28881338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid (CID 139506987) is (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid is C#Cc1ccc(NS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid?
The InChIKey is LJYGSXBWOKYBFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-12-8-10-14(11-9-12)17-23(21,22)18-15(16(19)20)13-6-4-3-5-7-13/h1,3-11,15,17-18H,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid?
(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid has a molecular weight of 330.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 139506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).