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Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

C31H35N5O4S — CID 54504423

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3
InChIKeyYEROIFVEBCQWTO-UHFFFAOYSA-N
MW573.72 g/mol
LogP4.60
Rot. Bonds13

About Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (PubChem CID 54504423) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound NameEthyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
PubChem CID54504423
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Nameethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3
InChIKeyYEROIFVEBCQWTO-UHFFFAOYSA-N
XLogP4.60
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The IUPAC name of Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (CID 54504423) is ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The InChIKey is YEROIFVEBCQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3.
What are the key properties of Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate has a molecular weight of 573.72 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 54504423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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