3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide

C31H36N6O5S — CID 10698894

IUPAC3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1cc2ncn(Cc3ccccc3)c2cc1C(N)=O
InChIInChI=1S/C31H36N6O5S/c1-3-16-42-29-11-10-23(43(40,41)37-14-12-35(4-2)13-15-37)17-25(29)31(39)34-26-19-27-28(18-24(26)30(32)38)36(21-33-27)20-22-8-6-5-7-9-22/h5-11,17-19,21H,3-4,12-16,20H2,1-2H3,(H2,32,38)(H,34,39)
InChIKeyGEQBZASHMSSIDQ-UHFFFAOYSA-N
MW604.73 g/mol
LogP3.55
Rot. Bonds11

About 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide

3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide (PubChem CID 10698894) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide
PubChem CID10698894
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC Name3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1cc2ncn(Cc3ccccc3)c2cc1C(N)=O
InChIInChI=1S/C31H36N6O5S/c1-3-16-42-29-11-10-23(43(40,41)37-14-12-35(4-2)13-15-37)17-25(29)31(39)34-26-19-27-28(18-24(26)30(32)38)36(21-33-27)20-22-8-6-5-7-9-22/h5-11,17-19,21H,3-4,12-16,20H2,1-2H3,(H2,32,38)(H,34,39)
InChIKeyGEQBZASHMSSIDQ-UHFFFAOYSA-N
XLogP3.55
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(2-propoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26897896
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
5-(4-ethylpiperazin-1-yl)sulfonyl-2-hydroxybenzamide
CID 70847897
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(2-piperidin-1-ylphenyl)benzamide
CID 24979952
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
CID 8765429
N-[4-(4-benzylpiperazin-1-yl)sulfonyl-2-chlorophenyl]acetamide
CID 78842967
2-propoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 4947884
5-(4-ethylpiperazin-1-yl)sulfonyl-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 141012525
N-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-fluorobenzamide
CID 6492315
N-(5-chloro-2-propoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55895644

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide (CID 10698894) is 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide is CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1cc2ncn(Cc3ccccc3)c2cc1C(N)=O.
What is the InChIKey of 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide?
The InChIKey is GEQBZASHMSSIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-3-16-42-29-11-10-23(43(40,41)37-14-12-35(4-2)13-15-37)17-25(29)31(39)34-26-19-27-28(18-24(26)30(32)38)36(21-33-27)20-22-8-6-5-7-9-22/h5-11,17-19,21H,3-4,12-16,20H2,1-2H3,(H2,32,38)(H,34,39).
What are the key properties of 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide?
3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxybenzoyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 10698894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).