4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C33H33Cl3FN5O4S — CID 158238142

IUPAC4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC4C(Cl)(Cl)[C@@]4(c4cccc(C)c4)C[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C33H33Cl3FN5O4S/c1-19-5-4-6-21(11-19)32-16-25(38)27(15-30(32)33(32,35)36)41-26-14-24(37)29(13-23(26)34)47(43,44)42(31-9-10-39-18-40-31)17-20-7-8-22(45-2)12-28(20)46-3/h4-14,18,25,27,30,41H,15-17,38H2,1-3H3/t25-,27-,30?,32+/m0/s1
InChIKeyGFFKALJCZNGSFB-JKIZQNOPSA-N
MW721.08 g/mol
LogP6.63
Rot. Bonds10

About 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 158238142) has the molecular formula C33H33Cl3FN5O4S and a molecular weight of 721.08 g/mol. Its IUPAC name is 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID158238142
Molecular FormulaC33H33Cl3FN5O4S
Molecular Weight721.08 g/mol
Exact Mass719.13
IUPAC Name4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC4C(Cl)(Cl)[C@@]4(c4cccc(C)c4)C[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C33H33Cl3FN5O4S/c1-19-5-4-6-21(11-19)32-16-25(38)27(15-30(32)33(32,35)36)41-26-14-24(37)29(13-23(26)34)47(43,44)42(31-9-10-39-18-40-31)17-20-7-8-22(45-2)12-28(20)46-3/h4-14,18,25,27,30,41H,15-17,38H2,1-3H3/t25-,27-,30?,32+/m0/s1
InChIKeyGFFKALJCZNGSFB-JKIZQNOPSA-N
XLogP6.63
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433503
4-[[(1S,2S,4R)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433757
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433713
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 159127246
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433574
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134459244
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
5-chloro-4-[[(4S,6R)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(4S,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159189532

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 158238142) is 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC4C(Cl)(Cl)[C@@]4(c4cccc(C)c4)C[C@@H]3N)cc2F)c(OC)c1.
What is the InChIKey of 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is GFFKALJCZNGSFB-JKIZQNOPSA-N. The full InChI is InChI=1S/C33H33Cl3FN5O4S/c1-19-5-4-6-21(11-19)32-16-25(38)27(15-30(32)33(32,35)36)41-26-14-24(37)29(13-23(26)34)47(43,44)42(31-9-10-39-18-40-31)17-20-7-8-22(45-2)12-28(20)46-3/h4-14,18,25,27,30,41H,15-17,38H2,1-3H3/t25-,27-,30?,32+/m0/s1.
What are the key properties of 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 721.08 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 158238142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).