N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C18H26N4O3S — CID 70718778

IUPACN-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H26N4O3S/c1-3-6-14-11-22(12-16(14)20-26(2,24)25)18(23)9-10-21-13-19-15-7-4-5-8-17(15)21/h4-5,7-8,13-14,16,20H,3,6,9-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyGPHIBKASBXZWEZ-GDBMZVCRSA-N
MW378.50 g/mol
LogP1.60
Rot. Bonds7

About N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70718778) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70718778
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H26N4O3S/c1-3-6-14-11-22(12-16(14)20-26(2,24)25)18(23)9-10-21-13-19-15-7-4-5-8-17(15)21/h4-5,7-8,13-14,16,20H,3,6,9-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyGPHIBKASBXZWEZ-GDBMZVCRSA-N
XLogP1.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70718778) is N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GPHIBKASBXZWEZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-6-14-11-22(12-16(14)20-26(2,24)25)18(23)9-10-21-13-19-15-7-4-5-8-17(15)21/h4-5,7-8,13-14,16,20H,3,6,9-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70718778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).