2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

C61H71Cl2F3N11O4S2- — CID 167604791

About 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 167604791) has the molecular formula C61H71Cl2F3N11O4S2- and a molecular weight of 1214.35 g/mol. Its IUPAC name is 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 167604791
• Molecular Formula: C61H71Cl2F3N11O4S2-
• Molecular Weight: 1214.35 g/mol
• Exact Mass: 1212.45
• IUPAC Name: 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-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.CCc1cc(-c2ccc(N)nc2C)cc2cnc(F)nc12.CN(C)[C@@H]1CC[C@@H](N)[C@@H](F)C1.O=S([O-])c1ccccc1Cl
• InChI: InChI=1S/C31H35ClFN5O2S.C16H15FN4.C8H17FN2.C6H5ClO2S/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;1-3-10-6-11(13-4-5-14(18)20-9(13)2)7-12-8-19-16(17)21-15(10)12;1-11(2)6-3-4-8(10)7(9)5-6;7-5-3-1-2-4-6(5)10(8)9/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37);4-8H,3H2,1-2H3,(H2,18,20);6-8H,3-5,10H2,1-2H3;1-4H,(H,8,9)/p-1/t24-,27+,28?;;6-,7+,8-;/m1.1./s1
• InChIKey: ZWUJZVVIHPAWOU-DPUSCMDUSA-M
• XLogP: 12.05
• TPSA: 222.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.35
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 167604791) is 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-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.CCc1cc(-c2ccc(N)nc2C)cc2cnc(F)nc12.CN(C)[C@@H]1CC[C@@H](N)[C@@H](F)C1.O=S([O-])c1ccccc1Cl.

What is the InChIKey of 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is ZWUJZVVIHPAWOU-DPUSCMDUSA-M. The full InChI is InChI=1S/C31H35ClFN5O2S.C16H15FN4.C8H17FN2.C6H5ClO2S/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;1-3-10-6-11(13-4-5-14(18)20-9(13)2)7-12-8-19-16(17)21-15(10)12;1-11(2)6-3-4-8(10)7(9)5-6;7-5-3-1-2-4-6(5)10(8)9/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37);4-8H,3H2,1-2H3,(H2,18,20);6-8H,3-5,10H2,1-2H3;1-4H,(H,8,9)/p-1/t24-,27+,28?;;6-,7+,8-;/m1.1./s1.

What are the key properties of 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?

2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 1214.35 g/mol, XLogP of 12.05, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chlorobenzenesulfinate;cis-(2S,4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(1R,2S,4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 167604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).