N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

C19H20Cl2N4O4S — CID 2932670

IUPACN-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NC1CC1
InChIInChI=1S/C19H20Cl2N4O4S/c20-16-5-4-15(12-17(16)21)30(28,29)24-9-7-23(8-10-24)14-3-6-19(25(26)27)18(11-14)22-13-1-2-13/h3-6,11-13,22H,1-2,7-10H2
InChIKeyNXUNFRWMHGLWHM-UHFFFAOYSA-N
MW471.37 g/mol
LogP3.99
Rot. Bonds6

About N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (PubChem CID 2932670) has the molecular formula C19H20Cl2N4O4S and a molecular weight of 471.37 g/mol. Its IUPAC name is N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
PubChem CID2932670
Molecular FormulaC19H20Cl2N4O4S
Molecular Weight471.37 g/mol
Exact Mass470.06
IUPAC NameN-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NC1CC1
InChIInChI=1S/C19H20Cl2N4O4S/c20-16-5-4-15(12-17(16)21)30(28,29)24-9-7-23(8-10-24)14-3-6-19(25(26)27)18(11-14)22-13-1-2-13/h3-6,11-13,22H,1-2,7-10H2
InChIKeyNXUNFRWMHGLWHM-UHFFFAOYSA-N
XLogP3.99
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.99
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-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The IUPAC name of N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (CID 2932670) is N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The canonical SMILES for N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NC1CC1.
What is the InChIKey of N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The InChIKey is NXUNFRWMHGLWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4S/c20-16-5-4-15(12-17(16)21)30(28,29)24-9-7-23(8-10-24)14-3-6-19(25(26)27)18(11-14)22-13-1-2-13/h3-6,11-13,22H,1-2,7-10H2.
What are the key properties of N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 471.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 2932670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).