(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride

C22H33ClF2N4O2S — CID 67094319

IUPAC(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CC[C@H](N)C3)ccc2n1CC1CCC(F)(F)CC1.Cl
InChIInChI=1S/C22H32F2N4O2S.ClH/c1-21(2,3)20-26-18-12-17(31(29,30)27-11-8-16(25)14-27)4-5-19(18)28(20)13-15-6-9-22(23,24)10-7-15;/h4-5,12,15-16H,6-11,13-14,25H2,1-3H3;1H/t16-;/m0./s1
InChIKeyDBXMGELNGVFUCQ-NTISSMGPSA-N
MW491.05 g/mol
LogP4.30
Rot. Bonds4

About (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 67094319) has the molecular formula C22H33ClF2N4O2S and a molecular weight of 491.05 g/mol. Its IUPAC name is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID67094319
Molecular FormulaC22H33ClF2N4O2S
Molecular Weight491.05 g/mol
Exact Mass490.20
IUPAC Name(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CC[C@H](N)C3)ccc2n1CC1CCC(F)(F)CC1.Cl
InChIInChI=1S/C22H32F2N4O2S.ClH/c1-21(2,3)20-26-18-12-17(31(29,30)27-11-8-16(25)14-27)4-5-19(18)28(20)13-15-6-9-22(23,24)10-7-15;/h4-5,12,15-16H,6-11,13-14,25H2,1-3H3;1H/t16-;/m0./s1
InChIKeyDBXMGELNGVFUCQ-NTISSMGPSA-N
XLogP4.30
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride (CID 67094319) is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride is CC(C)(C)c1nc2cc(S(=O)(=O)N3CC[C@H](N)C3)ccc2n1CC1CCC(F)(F)CC1.Cl.
What is the InChIKey of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is DBXMGELNGVFUCQ-NTISSMGPSA-N. The full InChI is InChI=1S/C22H32F2N4O2S.ClH/c1-21(2,3)20-26-18-12-17(31(29,30)27-11-8-16(25)14-27)4-5-19(18)28(20)13-15-6-9-22(23,24)10-7-15;/h4-5,12,15-16H,6-11,13-14,25H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride?
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 491.05 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 67094319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).