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

C29H34ClFN4O3S — CID 166725068

IUPACN-[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
SMILESC=C(CCN(Cc1ccc(Cl)c(F)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N2CCC23CCC3)C(C)(C)N1
InChIInChI=1S/C29H34ClFN4O3S/c1-20(26-32-25(28(2,3)33-26)27(36)35-17-15-29(35)13-7-14-29)12-16-34(19-21-10-11-23(30)24(31)18-21)39(37,38)22-8-5-4-6-9-22/h4-6,8-11,18,25H,1,7,12-17,19H2,2-3H3,(H,32,33)/t25-/m0/s1
InChIKeyMUHODMYCFPYPAT-VWLOTQADSA-N
MW573.13 g/mol
LogP4.92
Rot. Bonds9

About 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

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 (PubChem CID 166725068) has the molecular formula C29H34ClFN4O3S and a molecular weight of 573.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166725068
Molecular FormulaC29H34ClFN4O3S
Molecular Weight573.13 g/mol
Exact Mass572.20
IUPAC NameN-[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
SMILESC=C(CCN(Cc1ccc(Cl)c(F)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N2CCC23CCC3)C(C)(C)N1
InChIInChI=1S/C29H34ClFN4O3S/c1-20(26-32-25(28(2,3)33-26)27(36)35-17-15-29(35)13-7-14-29)12-16-34(19-21-10-11-23(30)24(31)18-21)39(37,38)22-8-5-4-6-9-22/h4-6,8-11,18,25H,1,7,12-17,19H2,2-3H3,(H,32,33)/t25-/m0/s1
InChIKeyMUHODMYCFPYPAT-VWLOTQADSA-N
XLogP4.92
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.13
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-[4-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]but-1-en-2-yl]-N,5,5-trimethyl-N-(2,2,3,3,3-pentafluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725340
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
(4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 166725219
(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-[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
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
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
(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-[[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
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
(5R)-N-(cyclobutylmethyl)-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-4,5-dimethyl-1,4-dihydroimidazole-5-carboxamide
CID 166725220
(5S)-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-5-methyl-N-propan-2-yl-1,4-dihydroimidazole-5-carboxamide
CID 166725330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCN(Cc1ccc(Cl)c(F)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N2CCC23CCC3)C(C)(C)N1.
What is the InChIKey of 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?
The InChIKey is MUHODMYCFPYPAT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34ClFN4O3S/c1-20(26-32-25(28(2,3)33-26)27(36)35-17-15-29(35)13-7-14-29)12-16-34(19-21-10-11-23(30)24(31)18-21)39(37,38)22-8-5-4-6-9-22/h4-6,8-11,18,25H,1,7,12-17,19H2,2-3H3,(H,32,33)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.13 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166725068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).