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

C27H26Cl3F4N5O2S — CID 139444079

IUPAC5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@]2(c3cccc(C(F)(F)F)c3)C(C[C@@H]1N(C)c1cc(F)c(S(=O)(=O)Nc3ccncn3)cc1Cl)C2(Cl)Cl
InChIInChI=1S/C27H26Cl3F4N5O2S/c1-38(2)21-13-25(15-5-4-6-16(9-15)27(32,33)34)23(26(25,29)30)12-20(21)39(3)19-11-18(31)22(10-17(19)28)42(40,41)37-24-7-8-35-14-36-24/h4-11,14,20-21,23H,12-13H2,1-3H3,(H,35,36,37)/t20-,21-,23?,25+/m0/s1
InChIKeyMQQOBEJPPXNGCH-VKDZVSBQSA-N
MW666.96 g/mol
LogP6.36
Rot. Bonds7

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

5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139444079) has the molecular formula C27H26Cl3F4N5O2S and a molecular weight of 666.96 g/mol. Its IUPAC name is 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139444079
Molecular FormulaC27H26Cl3F4N5O2S
Molecular Weight666.96 g/mol
Exact Mass665.08
IUPAC Name5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@]2(c3cccc(C(F)(F)F)c3)C(C[C@@H]1N(C)c1cc(F)c(S(=O)(=O)Nc3ccncn3)cc1Cl)C2(Cl)Cl
InChIInChI=1S/C27H26Cl3F4N5O2S/c1-38(2)21-13-25(15-5-4-6-16(9-15)27(32,33)34)23(26(25,29)30)12-20(21)39(3)19-11-18(31)22(10-17(19)28)42(40,41)37-24-7-8-35-14-36-24/h4-11,14,20-21,23H,12-13H2,1-3H3,(H,35,36,37)/t20-,21-,23?,25+/m0/s1
InChIKeyMQQOBEJPPXNGCH-VKDZVSBQSA-N
XLogP6.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.96
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139444079) is 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@]2(c3cccc(C(F)(F)F)c3)C(C[C@@H]1N(C)c1cc(F)c(S(=O)(=O)Nc3ccncn3)cc1Cl)C2(Cl)Cl.
What is the InChIKey of 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MQQOBEJPPXNGCH-VKDZVSBQSA-N. The full InChI is InChI=1S/C27H26Cl3F4N5O2S/c1-38(2)21-13-25(15-5-4-6-16(9-15)27(32,33)34)23(26(25,29)30)12-20(21)39(3)19-11-18(31)22(10-17(19)28)42(40,41)37-24-7-8-35-14-36-24/h4-11,14,20-21,23H,12-13H2,1-3H3,(H,35,36,37)/t20-,21-,23?,25+/m0/s1.
What are the key properties of 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 666.96 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S,4S,6S)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-methylamino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139444079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).