(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C28H24N4O4S — CID 102023138

IUPAC(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3nc4ccccc4[nH]3)c2)c1)c1ccccc1
InChIInChI=1S/C28H24N4O4S/c33-27(34)18-26(19-8-2-1-3-9-19)32-37(35,36)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-28-30-24-14-4-5-15-25(24)31-28/h1-17,26,32H,18H2,(H,33,34)(H2,29,30,31)/t26-/m0/s1
InChIKeyCNEKZXJTDXCVRA-SANMLTNESA-N
MW512.59 g/mol
LogP5.47
Rot. Bonds9

About (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 102023138) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID102023138
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC Name(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3nc4ccccc4[nH]3)c2)c1)c1ccccc1
InChIInChI=1S/C28H24N4O4S/c33-27(34)18-26(19-8-2-1-3-9-19)32-37(35,36)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-28-30-24-14-4-5-15-25(24)31-28/h1-17,26,32H,18H2,(H,33,34)(H2,29,30,31)/t26-/m0/s1
InChIKeyCNEKZXJTDXCVRA-SANMLTNESA-N
XLogP5.47
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21043145
ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092972
2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 22092672
3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid
CID 67613894
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67562712
N-[3-(1H-benzimidazol-2-ylamino)phenyl]-4-phenylbenzamide
CID 156631123
N-(1H-benzimidazol-2-yl)-3-(phenylsulfamoyl)benzamide
CID 155294875
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 102023138) is (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)C[C@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3nc4ccccc4[nH]3)c2)c1)c1ccccc1.
What is the InChIKey of (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is CNEKZXJTDXCVRA-SANMLTNESA-N. The full InChI is InChI=1S/C28H24N4O4S/c33-27(34)18-26(19-8-2-1-3-9-19)32-37(35,36)23-13-7-11-21(17-23)20-10-6-12-22(16-20)29-28-30-24-14-4-5-15-25(24)31-28/h1-17,26,32H,18H2,(H,33,34)(H2,29,30,31)/t26-/m0/s1.
What are the key properties of (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 512.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102023138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).