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

C36H43ClFN5O4S — CID 134429881

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1
InChIInChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1
InChIKeyMHIKRCUPRORMTG-CTVJOPNHSA-N
MW696.29 g/mol
LogP7.31
Rot. Bonds13

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429881) has the molecular formula C36H43ClFN5O4S and a molecular weight of 696.29 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429881
Molecular FormulaC36H43ClFN5O4S
Molecular Weight696.29 g/mol
Exact Mass695.27
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1
InChIInChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1
InChIKeyMHIKRCUPRORMTG-CTVJOPNHSA-N
XLogP7.31
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.29
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429881) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MHIKRCUPRORMTG-CTVJOPNHSA-N. The full InChI is InChI=1S/C36H43ClFN5O4S/c1-6-8-24-9-7-10-25(17-24)26-12-14-31(33(18-26)42(2)3)41-32-21-30(38)35(20-29(32)37)48(44,45)43(36-15-16-39-23-40-36)22-27-11-13-28(46-4)19-34(27)47-5/h7,9-11,13,15-17,19-21,23,26,31,33,41H,6,8,12,14,18,22H2,1-5H3/t26-,31-,33-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 696.29 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).