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

C34H39ClFN5O4S — CID 134429897

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccc(C)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C34H39ClFN5O4S/c1-22-6-8-23(9-7-22)24-11-13-29(31(16-24)40(2)3)39-30-19-28(36)33(18-27(30)35)46(42,43)41(34-14-15-37-21-38-34)20-25-10-12-26(44-4)17-32(25)45-5/h6-10,12,14-15,17-19,21,24,29,31,39H,11,13,16,20H2,1-5H3/t24-,29-,31-/m0/s1
InChIKeyFFSNXMNLUSVYNA-PPSCSQRBSA-N
MW668.24 g/mol
LogP6.67
Rot. Bonds11

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429897) has the molecular formula C34H39ClFN5O4S and a molecular weight of 668.24 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)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-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429897
Molecular FormulaC34H39ClFN5O4S
Molecular Weight668.24 g/mol
Exact Mass667.24
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccc(C)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C34H39ClFN5O4S/c1-22-6-8-23(9-7-22)24-11-13-29(31(16-24)40(2)3)39-30-19-28(36)33(18-27(30)35)46(42,43)41(34-14-15-37-21-38-34)20-25-10-12-26(44-4)17-32(25)45-5/h6-10,12,14-15,17-19,21,24,29,31,39H,11,13,16,20H2,1-5H3/t24-,29-,31-/m0/s1
InChIKeyFFSNXMNLUSVYNA-PPSCSQRBSA-N
XLogP6.67
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.24
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429897) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccc(C)cc4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FFSNXMNLUSVYNA-PPSCSQRBSA-N. The full InChI is InChI=1S/C34H39ClFN5O4S/c1-22-6-8-23(9-7-22)24-11-13-29(31(16-24)40(2)3)39-30-19-28(36)33(18-27(30)35)46(42,43)41(34-14-15-37-21-38-34)20-25-10-12-26(44-4)17-32(25)45-5/h6-10,12,14-15,17-19,21,24,29,31,39H,11,13,16,20H2,1-5H3/t24-,29-,31-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 668.24 g/mol, XLogP of 6.67, 11 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-(4-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).