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

C33H37ClFN5O4S — CID 134429916

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccccc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H37ClFN5O4S/c1-39(2)30-16-23(22-8-6-5-7-9-22)11-13-28(30)38-29-19-27(35)32(18-26(29)34)45(41,42)40(33-14-15-36-21-37-33)20-24-10-12-25(43-3)17-31(24)44-4/h5-10,12,14-15,17-19,21,23,28,30,38H,11,13,16,20H2,1-4H3/t23-,28-,30-/m0/s1
InChIKeyZIICQDNKTLQOBH-TVHSXNCYSA-N
MW654.21 g/mol
LogP6.36
Rot. Bonds11

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429916) has the molecular formula C33H37ClFN5O4S and a molecular weight of 654.21 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429916
Molecular FormulaC33H37ClFN5O4S
Molecular Weight654.21 g/mol
Exact Mass653.22
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccccc4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H37ClFN5O4S/c1-39(2)30-16-23(22-8-6-5-7-9-22)11-13-28(30)38-29-19-27(35)32(18-26(29)34)45(41,42)40(33-14-15-36-21-37-33)20-24-10-12-25(43-3)17-31(24)44-4/h5-10,12,14-15,17-19,21,23,28,30,38H,11,13,16,20H2,1-4H3/t23-,28-,30-/m0/s1
InChIKeyZIICQDNKTLQOBH-TVHSXNCYSA-N
XLogP6.36
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.21
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]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-phenylcyclohexyl]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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429916) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]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-phenylcyclohexyl]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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4ccccc4)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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ZIICQDNKTLQOBH-TVHSXNCYSA-N. The full InChI is InChI=1S/C33H37ClFN5O4S/c1-39(2)30-16-23(22-8-6-5-7-9-22)11-13-28(30)38-29-19-27(35)32(18-26(29)34)45(41,42)40(33-14-15-36-21-37-33)20-24-10-12-25(43-3)17-31(24)44-4/h5-10,12,14-15,17-19,21,23,28,30,38H,11,13,16,20H2,1-4H3/t23-,28-,30-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 654.21 g/mol, XLogP of 6.36, 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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).