2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide

C44H59ClF4N6O6S2 — CID 158413682

IUPAC2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCOC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H36F2N4O4S.C18H23ClF2N2O2S/c1-25(2,3)24-30-20-14-19(6-7-21(20)32(24)15-17-8-10-26(27,28)11-9-17)37(34,35)31-12-13-36-22(16-31)23(33)29-18-4-5-18;1-17(2,3)16-22-14-10-13(26(19,24)25)4-5-15(14)23(16)11-12-6-8-18(20,21)9-7-12/h6-7,14,17-18,22H,4-5,8-13,15-16H2,1-3H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyGZPRXRUGMYCNSU-UHFFFAOYSA-N
MW943.57 g/mol
LogP8.91
Rot. Bonds9

About 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 158413682) has the molecular formula C44H59ClF4N6O6S2 and a molecular weight of 943.57 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
PubChem CID158413682
Molecular FormulaC44H59ClF4N6O6S2
Molecular Weight943.57 g/mol
Exact Mass942.36
IUPAC Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCOC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H36F2N4O4S.C18H23ClF2N2O2S/c1-25(2,3)24-30-20-14-19(6-7-21(20)32(24)15-17-8-10-26(27,28)11-9-17)37(34,35)31-12-13-36-22(16-31)23(33)29-18-4-5-18;1-17(2,3)16-22-14-10-13(26(19,24)25)4-5-15(14)23(16)11-12-6-8-18(20,21)9-7-12/h6-7,14,17-18,22H,4-5,8-13,15-16H2,1-3H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyGZPRXRUGMYCNSU-UHFFFAOYSA-N
XLogP8.91
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.57
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide with MolForge

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Related Compounds

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide
CID 162174140
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
tert-butyl N-[1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylazetidin-3-yl]carbamate;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride
CID 158845407
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
CID 162060534
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 24872097
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
CID 161316992
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
CID 159831875
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide (CID 158413682) is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide is CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(S(=O)(=O)N3CCOC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is GZPRXRUGMYCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O4S.C18H23ClF2N2O2S/c1-25(2,3)24-30-20-14-19(6-7-21(20)32(24)15-17-8-10-26(27,28)11-9-17)37(34,35)31-12-13-36-22(16-31)23(33)29-18-4-5-18;1-17(2,3)16-22-14-10-13(26(19,24)25)4-5-15(14)23(16)11-12-6-8-18(20,21)9-7-12/h6-7,14,17-18,22H,4-5,8-13,15-16H2,1-3H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide?
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 943.57 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 158413682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).