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

C18H21ClN4O6S — CID 11408470

IUPACN-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O6S/c1-3-8-21(9-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-6-13(19)10-14/h5-7,10-12,20H,3-4,8-9H2,1-2H3
InChIKeyFCHAXEBXQFKFLY-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.58
Rot. Bonds10

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

N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (PubChem CID 11408470) has the molecular formula C18H21ClN4O6S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
PubChem CID11408470
Molecular FormulaC18H21ClN4O6S
Molecular Weight456.91 g/mol
Exact Mass456.09
IUPAC NameN-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O6S/c1-3-8-21(9-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-6-13(19)10-14/h5-7,10-12,20H,3-4,8-9H2,1-2H3
InChIKeyFCHAXEBXQFKFLY-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'}

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Related Compounds

Oryzalin
CID 29393
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite UN-1
CID 139594158
Oryzalin metabolite OR-4
CID 139594459
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 4018537
4-(dipropylamino)-N-methyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 11282001
4-(Diisobutylamino)-3,5-dinitro-benzenesulfonamide
CID 49865155
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 2846862

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (CID 11408470) is N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The InChIKey is FCHAXEBXQFKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O6S/c1-3-8-21(9-4-2)18-16(22(24)25)11-15(12-17(18)23(26)27)30(28,29)20-14-7-5-6-13(19)10-14/h5-7,10-12,20H,3-4,8-9H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
N-(3-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-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 11408470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).