(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

C27H29Cl2F5N4O3S — CID 166725340

IUPAC(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
SMILESC=C(CCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N(C)CC(F)(F)C(F)(F)F)C(C)(C)N1
InChIInChI=1S/C27H29Cl2F5N4O3S/c1-17(23-35-22(25(2,3)36-23)24(39)37(4)16-26(30,31)27(32,33)34)12-13-38(15-18-10-11-20(28)21(29)14-18)42(40,41)19-8-6-5-7-9-19/h5-11,14,22H,1,12-13,15-16H2,2-4H3,(H,35,36)/t22-/m0/s1
InChIKeyGSDVOHRHUTVKGW-QFIPXVFZSA-N
MW655.52 g/mol
LogP5.94
Rot. Bonds11

About (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

(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 (PubChem CID 166725340) has the molecular formula C27H29Cl2F5N4O3S and a molecular weight of 655.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166725340
Molecular FormulaC27H29Cl2F5N4O3S
Molecular Weight655.52 g/mol
Exact Mass654.13
IUPAC Name(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
SMILESC=C(CCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N(C)CC(F)(F)C(F)(F)F)C(C)(C)N1
InChIInChI=1S/C27H29Cl2F5N4O3S/c1-17(23-35-22(25(2,3)36-23)24(39)37(4)16-26(30,31)27(32,33)34)12-13-38(15-18-10-11-20(28)21(29)14-18)42(40,41)19-8-6-5-7-9-19/h5-11,14,22H,1,12-13,15-16H2,2-4H3,(H,35,36)/t22-/m0/s1
InChIKeyGSDVOHRHUTVKGW-QFIPXVFZSA-N
XLogP5.94
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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-[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
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 126010033
(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
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126012783
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
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
(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
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-cycloheptylacetamide
CID 126026477
(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-[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
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)N(C)CC(F)(F)C(F)(F)F)C(C)(C)N1.
What is the InChIKey of (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?
The InChIKey is GSDVOHRHUTVKGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29Cl2F5N4O3S/c1-17(23-35-22(25(2,3)36-23)24(39)37(4)16-26(30,31)27(32,33)34)12-13-38(15-18-10-11-20(28)21(29)14-18)42(40,41)19-8-6-5-7-9-19/h5-11,14,22H,1,12-13,15-16H2,2-4H3,(H,35,36)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.52 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166725340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).