N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide

C29H32ClFN4O3S — CID 161022169

IUPACN-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
SMILESCC1(C)NC(C23CC(N(Cc4ccc(Cl)c(F)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)N1CC2CC2C1
InChIInChI=1S/C29H32ClFN4O3S/c1-27(2)24(25(36)34-13-19-11-20(19)14-34)32-26(33-27)28-15-29(16-28,17-28)35(12-18-8-9-22(30)23(31)10-18)39(37,38)21-6-4-3-5-7-21/h3-10,19-20,24H,11-17H2,1-2H3,(H,32,33)/t19?,20?,24-,28?,29?/m0/s1
InChIKeyTYNAOLIEWUZWDJ-NABKBRNESA-N
MW571.12 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide

N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 161022169) has the molecular formula C29H32ClFN4O3S and a molecular weight of 571.12 g/mol. Its IUPAC name is N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID161022169
Molecular FormulaC29H32ClFN4O3S
Molecular Weight571.12 g/mol
Exact Mass570.19
IUPAC NameN-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
SMILESCC1(C)NC(C23CC(N(Cc4ccc(Cl)c(F)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)N1CC2CC2C1
InChIInChI=1S/C29H32ClFN4O3S/c1-27(2)24(25(36)34-13-19-11-20(19)14-34)32-26(33-27)28-15-29(16-28,17-28)35(12-18-8-9-22(30)23(31)10-18)39(37,38)21-6-4-3-5-7-21/h3-10,19-20,24H,11-17H2,1-2H3,(H,32,33)/t19?,20?,24-,28?,29?/m0/s1
InChIKeyTYNAOLIEWUZWDJ-NABKBRNESA-N
XLogP4.22
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-5,5-dimethyl-4-(piperidine-1-carbonyl)-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 146294125
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-4-(7,7-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 158916183
(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
CID 166725318
(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(1-methylcyclobutyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725389
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-4-(4-fluoro-4-methylpentanoyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 158398937
N-[(4-chloro-3-fluorophenyl)methyl]-N-[3-[(4R)-5,5-dimethyl-4-(5,5,5-trifluoro-3,3-dimethylpentanoyl)-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]benzenesulfonamide
CID 157472023
(4R)-2-[3-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-[(3,3-difluorocyclobutyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
CID 166725188
(4R)-2-[[1-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-2-bicyclo[1.1.1]pentanyl]methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)cyclopropyl]-1,4-dihydroimidazole-4-carboxamide
CID 166725113
(4R)-2-[3-[(4-chlorophenyl)methyl-(2-nitrophenyl)sulfonylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 172878842
N-[3-[(4R)-4-(1-azaspiro[3.3]heptane-1-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]but-3-enyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide
CID 166725068
(4R)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725131
(4R)-2-[3-[benzenesulfonyl-[(5-chloro-4-cyclopropyl-4-methylcyclohexa-1,5-dien-1-yl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 153388127

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide (CID 161022169) is N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide is CC1(C)NC(C23CC(N(Cc4ccc(Cl)c(F)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)N1CC2CC2C1.
What is the InChIKey of N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is TYNAOLIEWUZWDJ-NABKBRNESA-N. The full InChI is InChI=1S/C29H32ClFN4O3S/c1-27(2)24(25(36)34-13-19-11-20(19)14-34)32-26(33-27)28-15-29(16-28,17-28)35(12-18-8-9-22(30)23(31)10-18)39(37,38)21-6-4-3-5-7-21/h3-10,19-20,24H,11-17H2,1-2H3,(H,32,33)/t19?,20?,24-,28?,29?/m0/s1.
What are the key properties of N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide?
N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 571.12 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-4-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-5,5-dimethyl-1,4-dihydroimidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-N-[(4-chloro-3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 161022169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).