N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C17H19ClN4O4S — CID 7963357

IUPACN-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19ClN4O4S/c1-20-7-9-21(10-8-20)27(25,26)15-5-6-16(17(12-15)22(23)24)19-14-4-2-3-13(18)11-14/h2-6,11-12,19H,7-10H2,1H3
InChIKeyCWFZAMJQCORPTE-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.93
Rot. Bonds5

About N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 7963357) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID7963357
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC NameN-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H19ClN4O4S/c1-20-7-9-21(10-8-20)27(25,26)15-5-6-16(17(12-15)22(23)24)19-14-4-2-3-13(18)11-14/h2-6,11-12,19H,7-10H2,1H3
InChIKeyCWFZAMJQCORPTE-UHFFFAOYSA-N
XLogP2.93
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.93
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 N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 7963357) is N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CN1CCN(S(=O)(=O)c2ccc(Nc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is CWFZAMJQCORPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-20-7-9-21(10-8-20)27(25,26)15-5-6-16(17(12-15)22(23)24)19-14-4-2-3-13(18)11-14/h2-6,11-12,19H,7-10H2,1H3.
What are the key properties of N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 410.88 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 7963357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).