2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide

C27H36N4O3S — CID 46577067

IUPAC2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(CCC(=O)N2CCCC2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C27H36N4O3S/c1-4-5-17-31-25-14-13-23(35(33,34)29(2)3)20-24(25)28-26(31)15-16-27(32)30-18-9-12-22(30)19-21-10-7-6-8-11-21/h6-8,10-11,13-14,20,22H,4-5,9,12,15-19H2,1-3H3
InChIKeyKHYWMSGBTLBKSZ-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.25
Rot. Bonds10

About 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 46577067) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID46577067
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(CCC(=O)N2CCCC2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C27H36N4O3S/c1-4-5-17-31-25-14-13-23(35(33,34)29(2)3)20-24(25)28-26(31)15-16-27(32)30-18-9-12-22(30)19-21-10-7-6-8-11-21/h6-8,10-11,13-14,20,22H,4-5,9,12,15-19H2,1-3H3
InChIKeyKHYWMSGBTLBKSZ-UHFFFAOYSA-N
XLogP4.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 46577067) is 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCCCn1c(CCC(=O)N2CCCC2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is KHYWMSGBTLBKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-4-5-17-31-25-14-13-23(35(33,34)29(2)3)20-24(25)28-26(31)15-16-27(32)30-18-9-12-22(30)19-21-10-7-6-8-11-21/h6-8,10-11,13-14,20,22H,4-5,9,12,15-19H2,1-3H3.
What are the key properties of 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 496.68 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-1-butyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46577067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).