5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C33H36Cl2FN5O4S — CID 134459370

IUPAC5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4cccc(Cl)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H36Cl2FN5O4S/c1-40(2)30-15-22(21-6-5-7-24(34)14-21)9-11-28(30)39-29-18-27(36)32(17-26(29)35)46(42,43)41(33-12-13-37-20-38-33)19-23-8-10-25(44-3)16-31(23)45-4/h5-8,10,12-14,16-18,20,22,28,30,39H,9,11,15,19H2,1-4H3/t22-,28?,30-/m0/s1
InChIKeyRDXREXCRAMZALA-QFIMMYGASA-N
MW688.65 g/mol
LogP7.01
Rot. Bonds11

About 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134459370) has the molecular formula C33H36Cl2FN5O4S and a molecular weight of 688.65 g/mol. Its IUPAC name is 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134459370
Molecular FormulaC33H36Cl2FN5O4S
Molecular Weight688.65 g/mol
Exact Mass687.18
IUPAC Name5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4cccc(Cl)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H36Cl2FN5O4S/c1-40(2)30-15-22(21-6-5-7-24(34)14-21)9-11-28(30)39-29-18-27(36)32(17-26(29)35)46(42,43)41(33-12-13-37-20-38-33)19-23-8-10-25(44-3)16-31(23)45-4/h5-8,10,12-14,16-18,20,22,28,30,39H,9,11,15,19H2,1-4H3/t22-,28?,30-/m0/s1
InChIKeyRDXREXCRAMZALA-QFIMMYGASA-N
XLogP7.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]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-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134459370) is 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CC[C@H](c4cccc(Cl)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is RDXREXCRAMZALA-QFIMMYGASA-N. The full InChI is InChI=1S/C33H36Cl2FN5O4S/c1-40(2)30-15-22(21-6-5-7-24(34)14-21)9-11-28(30)39-29-18-27(36)32(17-26(29)35)46(42,43)41(33-12-13-37-20-38-33)19-23-8-10-25(44-3)16-31(23)45-4/h5-8,10,12-14,16-18,20,22,28,30,39H,9,11,15,19H2,1-4H3/t22-,28?,30-/m0/s1.
What are the key properties of 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 688.65 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134459370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).