[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H17ClN6O5S — CID 24818004

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN6O5S/c20-15-2-4-16(5-3-15)32(30,31)24-9-7-23(8-10-24)19(27)14-1-6-17(18(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2
InChIKeyHRJRRPQCBZBLAH-UHFFFAOYSA-N
MW476.90 g/mol
LogP1.98
Rot. Bonds5

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 24818004) has the molecular formula C19H17ClN6O5S and a molecular weight of 476.90 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID24818004
Molecular FormulaC19H17ClN6O5S
Molecular Weight476.90 g/mol
Exact Mass476.07
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN6O5S/c20-15-2-4-16(5-3-15)32(30,31)24-9-7-23(8-10-24)19(27)14-1-6-17(18(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2
InChIKeyHRJRRPQCBZBLAH-UHFFFAOYSA-N
XLogP1.98
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 24818004) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is HRJRRPQCBZBLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O5S/c20-15-2-4-16(5-3-15)32(30,31)24-9-7-23(8-10-24)19(27)14-1-6-17(18(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 476.90 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 24818004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).