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

C44H61ClF4N6O6S2 — CID 158845407

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1.CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H38F2N4O4S.C18H23ClF2N2O2S/c1-24(2,3)22-30-20-13-19(7-8-21(20)32(22)14-17-9-11-26(27,28)12-10-17)37(34,35)31-15-18(16-31)29-23(33)36-25(4,5)6;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/h7-8,13,17-18H,9-12,14-16H2,1-6H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyIYTNXKYXQPFMFY-UHFFFAOYSA-N
MW945.59 g/mol
LogP10.14
Rot. Bonds8

About 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

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 (PubChem CID 158845407) has the molecular formula C44H61ClF4N6O6S2 and a molecular weight of 945.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158845407
Molecular FormulaC44H61ClF4N6O6S2
Molecular Weight945.59 g/mol
Exact Mass944.37
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1.CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C26H38F2N4O4S.C18H23ClF2N2O2S/c1-24(2,3)22-30-20-13-19(7-8-21(20)32(22)14-17-9-11-26(27,28)12-10-17)37(34,35)31-15-18(16-31)29-23(33)36-25(4,5)6;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/h7-8,13,17-18H,9-12,14-16H2,1-6H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3
InChIKeyIYTNXKYXQPFMFY-UHFFFAOYSA-N
XLogP10.14
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.59
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
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-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
CID 162060534
2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
CID 143204199
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 158115430
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
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
3-amino-2-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyliminomethyl]prop-2-enoic acid
CID 146951315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1.CC(C)(C)c1nc2cc(S(=O)(=O)Cl)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 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?
The InChIKey is IYTNXKYXQPFMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N4O4S.C18H23ClF2N2O2S/c1-24(2,3)22-30-20-13-19(7-8-21(20)32(22)14-17-9-11-26(27,28)12-10-17)37(34,35)31-15-18(16-31)29-23(33)36-25(4,5)6;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/h7-8,13,17-18H,9-12,14-16H2,1-6H3,(H,29,33);4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 945.59 g/mol, XLogP of 10.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158845407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).