N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

C18H21ClN4O6S — CID 11282506

IUPACN-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O6S/c1-3-9-21(10-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-13(19)6-8-14/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyVTMBYPHWZHZKKK-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.58
Rot. Bonds10

About N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (PubChem CID 11282506) has the molecular formula C18H21ClN4O6S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
PubChem CID11282506
Molecular FormulaC18H21ClN4O6S
Molecular Weight456.91 g/mol
Exact Mass456.09
IUPAC NameN-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O6S/c1-3-9-21(10-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-13(19)6-8-14/h5-8,11-12,20H,3-4,9-10H2,1-2H3
InChIKeyVTMBYPHWZHZKKK-UHFFFAOYSA-N
XLogP4.58
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (CID 11282506) is N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The InChIKey is VTMBYPHWZHZKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O6S/c1-3-9-21(10-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-13(19)6-8-14/h5-8,11-12,20H,3-4,9-10H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide has a molecular weight of 456.91 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 11282506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).