5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C35H34Cl3F4N5O4S — CID 139433457

IUPAC5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C35H34Cl3F4N5O4S/c1-46(2)28-17-33(21-6-5-7-22(12-21)35(40,41)42)31(34(33,37)38)16-27(28)45-26-15-25(39)30(14-24(26)36)52(48,49)47(32-10-11-43-19-44-32)18-20-8-9-23(50-3)13-29(20)51-4/h5-15,19,27-28,31,45H,16-18H2,1-4H3/t27-,28-,31+,33+/m0/s1
InChIKeySVLQQOOCVQDXHE-TVNXZVQQSA-N
MW803.11 g/mol
LogP7.95
Rot. Bonds11

About 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433457) has the molecular formula C35H34Cl3F4N5O4S and a molecular weight of 803.11 g/mol. Its IUPAC name is 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433457
Molecular FormulaC35H34Cl3F4N5O4S
Molecular Weight803.11 g/mol
Exact Mass801.13
IUPAC Name5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C35H34Cl3F4N5O4S/c1-46(2)28-17-33(21-6-5-7-22(12-21)35(40,41)42)31(34(33,37)38)16-27(28)45-26-15-25(39)30(14-24(26)36)52(48,49)47(32-10-11-43-19-44-32)18-20-8-9-23(50-3)13-29(20)51-4/h5-15,19,27-28,31,45H,16-18H2,1-4H3/t27-,28-,31+,33+/m0/s1
InChIKeySVLQQOOCVQDXHE-TVNXZVQQSA-N
XLogP7.95
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.11
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433457) is 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3C[C@H]4C(Cl)(Cl)[C@@]4(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SVLQQOOCVQDXHE-TVNXZVQQSA-N. The full InChI is InChI=1S/C35H34Cl3F4N5O4S/c1-46(2)28-17-33(21-6-5-7-22(12-21)35(40,41)42)31(34(33,37)38)16-27(28)45-26-15-25(39)30(14-24(26)36)52(48,49)47(32-10-11-43-19-44-32)18-20-8-9-23(50-3)13-29(20)51-4/h5-15,19,27-28,31,45H,16-18H2,1-4H3/t27-,28-,31+,33+/m0/s1.
What are the key properties of 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 803.11 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1R,3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).