1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C32H39N9O3S — CID 58883292

IUPAC1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCN(S(=O)(=O)c6ccc(C)cc6)CC5)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C32H39N9O3S/c1-23-5-11-30(12-6-23)45(43,44)39-17-15-37(16-18-39)28-9-7-27(8-10-28)35-32-34-22-40(36-32)29-13-14-33-31(19-29)38-20-24(2)41(26(4)42)25(3)21-38/h5-14,19,22,24-25H,15-18,20-21H2,1-4H3,(H,35,36)/t24-,25+
InChIKeyJULPTUYFGMHTDX-PLQXJYEYSA-N
MW629.79 g/mol
LogP3.67
Rot. Bonds7

About 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58883292) has the molecular formula C32H39N9O3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID58883292
Molecular FormulaC32H39N9O3S
Molecular Weight629.79 g/mol
Exact Mass629.29
IUPAC Name1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCN(S(=O)(=O)c6ccc(C)cc6)CC5)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C32H39N9O3S/c1-23-5-11-30(12-6-23)45(43,44)39-17-15-37(16-18-39)28-9-7-27(8-10-28)35-32-34-22-40(36-32)29-13-14-33-31(19-29)38-20-24(2)41(26(4)42)25(3)21-38/h5-14,19,22,24-25H,15-18,20-21H2,1-4H3,(H,35,36)/t24-,25+
InChIKeyJULPTUYFGMHTDX-PLQXJYEYSA-N
XLogP3.67
TPSA119.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 58883292) is 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCN(S(=O)(=O)c6ccc(C)cc6)CC5)cc4)n3)ccn2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is JULPTUYFGMHTDX-PLQXJYEYSA-N. The full InChI is InChI=1S/C32H39N9O3S/c1-23-5-11-30(12-6-23)45(43,44)39-17-15-37(16-18-39)28-9-7-27(8-10-28)35-32-34-22-40(36-32)29-13-14-33-31(19-29)38-20-24(2)41(26(4)42)25(3)21-38/h5-14,19,22,24-25H,15-18,20-21H2,1-4H3,(H,35,36)/t24-,25+.
What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 629.79 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethyl-4-[4-[3-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58883292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).