2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid

C23H21N5O5S — CID 22092672

IUPAC2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O
InChIInChI=1S/C23H21N5O5S/c1-14(21(29)30)28-34(32,33)18-9-5-7-16(13-18)15-6-4-8-17(12-15)24-23(31)27-22-25-19-10-2-3-11-20(19)26-22/h2-14,28H,1H3,(H,29,30)(H3,24,25,26,27,31)
InChIKeyDEDJXJGXINGTOV-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.63
Rot. Bonds7

About 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid

2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 22092672) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
PubChem CID22092672
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O
InChIInChI=1S/C23H21N5O5S/c1-14(21(29)30)28-34(32,33)18-9-5-7-16(13-18)15-6-4-8-17(12-15)24-23(31)27-22-25-19-10-2-3-11-20(19)26-22/h2-14,28H,1H3,(H,29,30)(H3,24,25,26,27,31)
InChIKeyDEDJXJGXINGTOV-UHFFFAOYSA-N
XLogP3.63
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
(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
N-(1H-benzimidazol-2-yl)-3-(phenylsulfamoyl)benzamide
CID 155294875
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-methylpropanamide
CID 763445
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
1-(1H-benzimidazol-2-yl)-3-(3,5-dichlorophenyl)urea
CID 107653951
N-(1H-benzimidazol-2-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 42895522
3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
CID 142047469

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid (CID 22092672) is 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is DEDJXJGXINGTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-14(21(29)30)28-34(32,33)18-9-5-7-16(13-18)15-6-4-8-17(12-15)24-23(31)27-22-25-19-10-2-3-11-20(19)26-22/h2-14,28H,1H3,(H,29,30)(H3,24,25,26,27,31).
What are the key properties of 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid?
2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 479.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 22092672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).