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

C18H20Cl2N4O6S — CID 11375279

IUPACN-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20Cl2N4O6S/c1-3-5-22(6-4-2)18-16(23(25)26)10-15(11-17(18)24(27)28)31(29,30)21-14-8-12(19)7-13(20)9-14/h7-11,21H,3-6H2,1-2H3
InChIKeyKABAOQTUOKQXLD-UHFFFAOYSA-N
MW491.35 g/mol
LogP5.24
Rot. Bonds10

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

N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (PubChem CID 11375279) has the molecular formula C18H20Cl2N4O6S and a molecular weight of 491.35 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
PubChem CID11375279
Molecular FormulaC18H20Cl2N4O6S
Molecular Weight491.35 g/mol
Exact Mass490.05
IUPAC NameN-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20Cl2N4O6S/c1-3-5-22(6-4-2)18-16(23(25)26)10-15(11-17(18)24(27)28)31(29,30)21-14-8-12(19)7-13(20)9-14/h7-11,21H,3-6H2,1-2H3
InChIKeyKABAOQTUOKQXLD-UHFFFAOYSA-N
XLogP5.24
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.24
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (CID 11375279) is N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The InChIKey is KABAOQTUOKQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O6S/c1-3-5-22(6-4-2)18-16(23(25)26)10-15(11-17(18)24(27)28)31(29,30)21-14-8-12(19)7-13(20)9-14/h7-11,21H,3-6H2,1-2H3.
What are the key properties of N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide has a molecular weight of 491.35 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 11375279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).