N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C40H50F6N8O4S2 — CID 87553388

IUPACN-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)C(F)(F)F)cc1.Cc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@H](C)C(F)(F)F)cc1
InChIInChI=1S/2C20H25F3N4O2S/c2*1-13-12-27(11-10-24-13)19-9-8-18(15(3)25-19)26-30(28,29)17-6-4-16(5-7-17)14(2)20(21,22)23/h2*4-9,13-14,24,26H,10-12H2,1-3H3/t2*13?,14-/m10/s1
InChIKeyUNTODZVTPLGUPV-LZOIJMLOSA-N
MW885.01 g/mol
LogP7.31
Rot. Bonds10

About N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 87553388) has the molecular formula C40H50F6N8O4S2 and a molecular weight of 885.01 g/mol. Its IUPAC name is N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID87553388
Molecular FormulaC40H50F6N8O4S2
Molecular Weight885.01 g/mol
Exact Mass884.33
IUPAC NameN-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)C(F)(F)F)cc1.Cc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@H](C)C(F)(F)F)cc1
InChIInChI=1S/2C20H25F3N4O2S/c2*1-13-12-27(11-10-24-13)19-9-8-18(15(3)25-19)26-30(28,29)17-6-4-16(5-7-17)14(2)20(21,22)23/h2*4-9,13-14,24,26H,10-12H2,1-3H3/t2*13?,14-/m10/s1
InChIKeyUNTODZVTPLGUPV-LZOIJMLOSA-N
XLogP7.31
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 87553388) is N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is Cc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)C(F)(F)F)cc1.Cc1nc(N2CCNC(C)C2)ccc1NS(=O)(=O)c1ccc([C@H](C)C(F)(F)F)cc1.
What is the InChIKey of N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is UNTODZVTPLGUPV-LZOIJMLOSA-N. The full InChI is InChI=1S/2C20H25F3N4O2S/c2*1-13-12-27(11-10-24-13)19-9-8-18(15(3)25-19)26-30(28,29)17-6-4-16(5-7-17)14(2)20(21,22)23/h2*4-9,13-14,24,26H,10-12H2,1-3H3/t2*13?,14-/m10/s1.
What are the key properties of N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 885.01 g/mol, XLogP of 7.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 87553388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).