5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane

C81H84BBrCl5F6N13O11S3 — CID 157297812

About 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane

5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane (PubChem CID 157297812) has the molecular formula C81H84BBrCl5F6N13O11S3 and a molecular weight of 1893.81 g/mol. Its IUPAC name is 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane.

Molecular Properties

• Compound Name: 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane
• PubChem CID: 157297812
• Molecular Formula: C81H84BBrCl5F6N13O11S3
• Molecular Weight: 1893.81 g/mol
• Exact Mass: 1889.32
• IUPAC Name: 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane
• SMILES: C.C.CN(C)C1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(Cl)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1Br.OB(O)c1cc(F)c2nc(Cl)ncc2c1
• InChI: InChI=1S/C29H30ClF2N5O3S.C21H13Cl2F2N3O3S.C13H10BrClFNO3S.C8H5BClFN2O2.C8H18N2.2CH4/c1-37(2)20-10-8-19(9-11-20)34-29-33-15-18-12-17(13-24(32)27(18)36-29)21-14-23(31)25(35-28(21)40-3)16-41(38,39)26-7-5-4-6-22(26)30;1-31-20-13(11-6-12-9-26-21(23)28-19(12)16(25)7-11)8-15(24)17(27-20)10-32(29,30)18-5-3-2-4-14(18)22;1-20-13-8(14)6-10(16)11(17-13)7-21(18,19)12-5-3-2-4-9(12)15;10-8-12-3-4-1-5(9(14)15)2-6(11)7(4)13-8;1-10(2)8-5-3-7(9)4-6-8;;/h4-7,12-15,19-20H,8-11,16H2,1-3H3,(H,33,34,36);2-9H,10H2,1H3;2-6H,7H2,1H3;1-3,14-15H;7-8H,3-6,9H2,1-2H3;2*1H4
• InChIKey: BBNUZGWDWPKXFX-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 331.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.81
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane?

The IUPAC name of 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane (CID 157297812) is 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane.

What is the SMILES notation for 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane?

The canonical SMILES for 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane is C.C.CN(C)C1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(Cl)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1Br.OB(O)c1cc(F)c2nc(Cl)ncc2c1.

What is the InChIKey of 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane?

The InChIKey is BBNUZGWDWPKXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O3S.C21H13Cl2F2N3O3S.C13H10BrClFNO3S.C8H5BClFN2O2.C8H18N2.2CH4/c1-37(2)20-10-8-19(9-11-20)34-29-33-15-18-12-17(13-24(32)27(18)36-29)21-14-23(31)25(35-28(21)40-3)16-41(38,39)26-7-5-4-6-22(26)30;1-31-20-13(11-6-12-9-26-21(23)28-19(12)16(25)7-11)8-15(24)17(27-20)10-32(29,30)18-5-3-2-4-14(18)22;1-20-13-8(14)6-10(16)11(17-13)7-21(18,19)12-5-3-2-4-9(12)15;10-8-12-3-4-1-5(9(14)15)2-6(11)7(4)13-8;1-10(2)8-5-3-7(9)4-6-8;;/h4-7,12-15,19-20H,8-11,16H2,1-3H3,(H,33,34,36);2-9H,10H2,1H3;2-6H,7H2,1H3;1-3,14-15H;7-8H,3-6,9H2,1-2H3;2*1H4.

What are the key properties of 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane?

5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane has a molecular weight of 1893.81 g/mol, XLogP of 16.96, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(2-chlorophenyl)sulfonylmethyl]-3-fluoro-6-methoxypyridine;2-chloro-6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazoline;(2-chloro-8-fluoroquinazolin-6-yl)boronic acid;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;methane is sourced from PubChem (CID 157297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).