5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline

C19H21ClN4O4S — CID 2895023

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC1CC1
InChIInChI=1S/C19H21ClN4O4S/c20-14-1-6-17(7-2-14)29(27,28)23-11-9-22(10-12-23)16-5-8-19(24(25)26)18(13-16)21-15-3-4-15/h1-2,5-8,13,15,21H,3-4,9-12H2
InChIKeyOSIHPXIYCFJHGZ-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.33
Rot. Bonds6

About 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline (PubChem CID 2895023) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
PubChem CID2895023
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC1CC1
InChIInChI=1S/C19H21ClN4O4S/c20-14-1-6-17(7-2-14)29(27,28)23-11-9-22(10-12-23)16-5-8-19(24(25)26)18(13-16)21-15-3-4-15/h1-2,5-8,13,15,21H,3-4,9-12H2
InChIKeyOSIHPXIYCFJHGZ-UHFFFAOYSA-N
XLogP3.33
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline (CID 2895023) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC1CC1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The InChIKey is OSIHPXIYCFJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c20-14-1-6-17(7-2-14)29(27,28)23-11-9-22(10-12-23)16-5-8-19(24(25)26)18(13-16)21-15-3-4-15/h1-2,5-8,13,15,21H,3-4,9-12H2.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline has a molecular weight of 436.92 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline is sourced from PubChem (CID 2895023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).