N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide

C30H25ClN4O3S — CID 4847129

IUPACN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C30H25ClN4O3S/c31-23-15-14-22(19-28(23)39(37,38)35-17-16-21-10-4-7-13-27(21)35)30(36)34-26(18-20-8-2-1-3-9-20)29-32-24-11-5-6-12-25(24)33-29/h1-15,19,26H,16-18H2,(H,32,33)(H,34,36)
InChIKeyRHVJOTQRKPFVCN-UHFFFAOYSA-N
MW557.08 g/mol
LogP5.68
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide (PubChem CID 4847129) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
PubChem CID4847129
Molecular FormulaC30H25ClN4O3S
Molecular Weight557.08 g/mol
Exact Mass556.13
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C30H25ClN4O3S/c31-23-15-14-22(19-28(23)39(37,38)35-17-16-21-10-4-7-13-27(21)35)30(36)34-26(18-20-8-2-1-3-9-20)29-32-24-11-5-6-12-25(24)33-29/h1-15,19,26H,16-18H2,(H,32,33)(H,34,36)
InChIKeyRHVJOTQRKPFVCN-UHFFFAOYSA-N
XLogP5.68
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 41190663
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4287223
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chloro-3-morpholin-4-ylsulfonylbenzamide
CID 55942718
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
CID 2330762
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 2541060

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide (CID 4847129) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide is O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The InChIKey is RHVJOTQRKPFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c31-23-15-14-22(19-28(23)39(37,38)35-17-16-21-10-4-7-13-27(21)35)30(36)34-26(18-20-8-2-1-3-9-20)29-32-24-11-5-6-12-25(24)33-29/h1-15,19,26H,16-18H2,(H,32,33)(H,34,36).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide has a molecular weight of 557.08 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide is sourced from PubChem (CID 4847129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).