(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

C27H29ClF3N5O5S — CID 172878842

IUPAC(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
SMILESCC1(C)NC(C23CC(N(Cc4ccc(Cl)cc4)S(=O)(=O)c4ccccc4[N+](=O)[O-])(C2)C3)=N[C@H]1C(=O)NCCC(F)(F)F
InChIInChI=1S/C27H29ClF3N5O5S/c1-24(2)21(22(37)32-12-11-27(29,30)31)33-23(34-24)25-14-26(15-25,16-25)35(13-17-7-9-18(28)10-8-17)42(40,41)20-6-4-3-5-19(20)36(38)39/h3-10,21H,11-16H2,1-2H3,(H,32,37)(H,33,34)/t21-,25?,26?/m0/s1
InChIKeyVNBCAWJXQPTWFS-PMWKKSSLSA-N
MW628.07 g/mol
LogP4.58
Rot. Bonds10

About (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

(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 (PubChem CID 172878842) has the molecular formula C27H29ClF3N5O5S and a molecular weight of 628.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172878842
Molecular FormulaC27H29ClF3N5O5S
Molecular Weight628.07 g/mol
Exact Mass627.15
IUPAC Name(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
SMILESCC1(C)NC(C23CC(N(Cc4ccc(Cl)cc4)S(=O)(=O)c4ccccc4[N+](=O)[O-])(C2)C3)=N[C@H]1C(=O)NCCC(F)(F)F
InChIInChI=1S/C27H29ClF3N5O5S/c1-24(2)21(22(37)32-12-11-27(29,30)31)33-23(34-24)25-14-26(15-25,16-25)35(13-17-7-9-18(28)10-8-17)42(40,41)20-6-4-3-5-19(20)36(38)39/h3-10,21H,11-16H2,1-2H3,(H,32,37)(H,33,34)/t21-,25?,26?/m0/s1
InChIKeyVNBCAWJXQPTWFS-PMWKKSSLSA-N
XLogP4.58
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.07
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-[3-[(4-chlorophenyl)methyl-(furan-2-ylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 146294193
(4R)-2-[3-[(4-chlorophenyl)methyl-(3H-pyrrol-2-ylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
CID 172878851
(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-[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-[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-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
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N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)NC(C23CC(N(Cc4ccc(Cl)cc4)S(=O)(=O)c4ccccc4[N+](=O)[O-])(C2)C3)=N[C@H]1C(=O)NCCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VNBCAWJXQPTWFS-PMWKKSSLSA-N. The full InChI is InChI=1S/C27H29ClF3N5O5S/c1-24(2)21(22(37)32-12-11-27(29,30)31)33-23(34-24)25-14-26(15-25,16-25)35(13-17-7-9-18(28)10-8-17)42(40,41)20-6-4-3-5-19(20)36(38)39/h3-10,21H,11-16H2,1-2H3,(H,32,37)(H,33,34)/t21-,25?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.07 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172878842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).