(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide

C30H27N3O5S — CID 22876307

IUPAC(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
SMILESNC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S.C13H11NO/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,11,16,18-19H,10H2,(H,20,21);1-9H,(H2,14,15)/t16-;/m0./s1
InChIKeyXSVYSYHJMUWKEB-NTISSMGPSA-N
MW541.63 g/mol
LogP4.59
Rot. Bonds8

About (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide

(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide (PubChem CID 22876307) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
PubChem CID22876307
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
SMILESNC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S.C13H11NO/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,11,16,18-19H,10H2,(H,20,21);1-9H,(H2,14,15)/t16-;/m0./s1
InChIKeyXSVYSYHJMUWKEB-NTISSMGPSA-N
XLogP4.59
TPSA142.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
(2R)-2-[[4-[(2-fluoropyridine-3-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 71734196
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanoate
CID 24916932
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide (CID 22876307) is (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide is NC(=O)c1ccccc1-c1ccccc1.O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide?
The InChIKey is XSVYSYHJMUWKEB-NTISSMGPSA-N. The full InChI is InChI=1S/C17H16N2O4S.C13H11NO/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,11,16,18-19H,10H2,(H,20,21);1-9H,(H2,14,15)/t16-;/m0./s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide?
(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide has a molecular weight of 541.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide is sourced from PubChem (CID 22876307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).