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

C25H29ClFN5O4S — CID 134429744

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C25H29ClFN5O4S/c1-35-17-8-7-16(23(11-17)36-2)14-32(25-9-10-29-15-30-25)37(33,34)24-12-18(26)22(13-19(24)27)31-21-6-4-3-5-20(21)28/h7-13,15,20-21,31H,3-6,14,28H2,1-2H3/t20-,21-/m0/s1
InChIKeyFGFVOVCDEVWJAM-SFTDATJTSA-N
MW550.06 g/mol
LogP4.36
Rot. Bonds9

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

4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429744) has the molecular formula C25H29ClFN5O4S and a molecular weight of 550.06 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429744
Molecular FormulaC25H29ClFN5O4S
Molecular Weight550.06 g/mol
Exact Mass549.16
IUPAC Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C25H29ClFN5O4S/c1-35-17-8-7-16(23(11-17)36-2)14-32(25-9-10-29-15-30-25)37(33,34)24-12-18(26)22(13-19(24)27)31-21-6-4-3-5-20(21)28/h7-13,15,20-21,31H,3-6,14,28H2,1-2H3/t20-,21-/m0/s1
InChIKeyFGFVOVCDEVWJAM-SFTDATJTSA-N
XLogP4.36
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429744) is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1.
What is the InChIKey of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FGFVOVCDEVWJAM-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29ClFN5O4S/c1-35-17-8-7-16(23(11-17)36-2)14-32(25-9-10-29-15-30-25)37(33,34)24-12-18(26)22(13-19(24)27)31-21-6-4-3-5-20(21)28/h7-13,15,20-21,31H,3-6,14,28H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 550.06 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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