trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

C31H35ClFN5O2S — CID 158293103

About trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 158293103) has the molecular formula C31H35ClFN5O2S and a molecular weight of 596.17 g/mol. Its IUPAC name is trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 158293103
• Molecular Formula: C31H35ClFN5O2S
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.22
• IUPAC Name: trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CC[C@H](N(C)C)C[C@@H]3F)nc12
• InChI: InChI=1S/C31H35ClFN5O2S/c1-5-20-14-21(25-12-10-23(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32)15-22-17-34-31(37-30(20)22)36-28-13-11-24(38(3)4)16-27(28)33/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37)/t24-,27-,28?/m0/s1
• InChIKey: GLPAFQFBCVMWCR-USLGXFOBSA-N
• XLogP: 6.42
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 158293103) is trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CC[C@H](N(C)C)C[C@@H]3F)nc12.

What is the InChIKey of trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is GLPAFQFBCVMWCR-USLGXFOBSA-N. The full InChI is InChI=1S/C31H35ClFN5O2S/c1-5-20-14-21(25-12-10-23(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32)15-22-17-34-31(37-30(20)22)36-28-13-11-24(38(3)4)16-27(28)33/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37)/t24-,27-,28?/m0/s1.

What are the key properties of trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 596.17 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 158293103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).