5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C36H41ClFN5O4S — CID 134429875

IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1
InChIKeyAGLFBCQUFIRRKT-CTVJOPNHSA-N
MW694.27 g/mol
LogP7.24
Rot. Bonds12

About 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429875) has the molecular formula C36H41ClFN5O4S and a molecular weight of 694.27 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429875
Molecular FormulaC36H41ClFN5O4S
Molecular Weight694.27 g/mol
Exact Mass693.26
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1
InChIKeyAGLFBCQUFIRRKT-CTVJOPNHSA-N
XLogP7.24
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.27
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-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-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429875) is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-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(N[C@H]3CC[C@H](c4cccc(C5CC5)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AGLFBCQUFIRRKT-CTVJOPNHSA-N. The full InChI is InChI=1S/C36H41ClFN5O4S/c1-42(2)33-17-26(25-7-5-6-24(16-25)23-8-9-23)11-13-31(33)41-32-20-30(38)35(19-29(32)37)48(44,45)43(36-14-15-39-22-40-36)21-27-10-12-28(46-3)18-34(27)47-4/h5-7,10,12,14-16,18-20,22-23,26,31,33,41H,8-9,11,13,17,21H2,1-4H3/t26-,31-,33-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 694.27 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).