5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline

C19H22N4O4S — CID 2889793

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC1CC1
InChIInChI=1S/C19H22N4O4S/c24-23(25)19-9-8-16(14-18(19)20-15-6-7-15)21-10-12-22(13-11-21)28(26,27)17-4-2-1-3-5-17/h1-5,8-9,14-15,20H,6-7,10-13H2
InChIKeyVUTDROZWHNDTQU-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.68
Rot. Bonds6

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline (PubChem CID 2889793) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline
PubChem CID2889793
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC1CC1
InChIInChI=1S/C19H22N4O4S/c24-23(25)19-9-8-16(14-18(19)20-15-6-7-15)21-10-12-22(13-11-21)28(26,27)17-4-2-1-3-5-17/h1-5,8-9,14-15,20H,6-7,10-13H2
InChIKeyVUTDROZWHNDTQU-UHFFFAOYSA-N
XLogP2.68
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.68
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-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline (CID 2889793) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC1CC1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The InChIKey is VUTDROZWHNDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-23(25)19-9-8-16(14-18(19)20-15-6-7-15)21-10-12-22(13-11-21)28(26,27)17-4-2-1-3-5-17/h1-5,8-9,14-15,20H,6-7,10-13H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline has a molecular weight of 402.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropyl-2-nitroaniline is sourced from PubChem (CID 2889793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).