1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide

C22H31F3N4O3S — CID 46655920

IUPAC1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CCC(=O)N2CCCC(C(F)(F)F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H31F3N4O3S/c1-4-5-13-29-19-9-8-17(33(31,32)27(2)3)14-18(19)26-20(29)10-11-21(30)28-12-6-7-16(15-28)22(23,24)25/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyMFVUZGGFMZZHMN-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.82
Rot. Bonds8

About 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide

1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide (PubChem CID 46655920) has the molecular formula C22H31F3N4O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide
PubChem CID46655920
Molecular FormulaC22H31F3N4O3S
Molecular Weight488.58 g/mol
Exact Mass488.21
IUPAC Name1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CCC(=O)N2CCCC(C(F)(F)F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H31F3N4O3S/c1-4-5-13-29-19-9-8-17(33(31,32)27(2)3)14-18(19)26-20(29)10-11-21(30)28-12-6-7-16(15-28)22(23,24)25/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyMFVUZGGFMZZHMN-UHFFFAOYSA-N
XLogP3.82
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide (CID 46655920) is 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide is CCCCn1c(CCC(=O)N2CCCC(C(F)(F)F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide?
The InChIKey is MFVUZGGFMZZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O3S/c1-4-5-13-29-19-9-8-17(33(31,32)27(2)3)14-18(19)26-20(29)10-11-21(30)28-12-6-7-16(15-28)22(23,24)25/h8-9,14,16H,4-7,10-13,15H2,1-3H3.
What are the key properties of 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide?
1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide has a molecular weight of 488.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethyl-2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 46655920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).