N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline

C16H17N3O6S — CID 2852917

IUPACN-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-2-3-9-17-15-8-7-14(11-16(15)19(22)23)26(24,25)13-6-4-5-12(10-13)18(20)21/h4-8,10-11,17H,2-3,9H2,1H3
InChIKeyFORFOHRRYXEDIH-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.55
Rot. Bonds8

About N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline

N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline (PubChem CID 2852917) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline.

Molecular Properties

Compound NameN-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
PubChem CID2852917
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC NameN-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-2-3-9-17-15-8-7-14(11-16(15)19(22)23)26(24,25)13-6-4-5-12(10-13)18(20)21/h4-8,10-11,17H,2-3,9H2,1H3
InChIKeyFORFOHRRYXEDIH-UHFFFAOYSA-N
XLogP3.55
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Nitralin
CID 20848
Disperse Yellow 42
CID 21201
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
Oryzalin metabolite UN-1
CID 139594158
N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
CID 3854043
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Piperidino-3-nitrophenyl sulfone
CID 286033

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline?
The IUPAC name of N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline (CID 2852917) is N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline.
What is the SMILES notation for N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline?
The canonical SMILES for N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline is CCCCNc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline?
The InChIKey is FORFOHRRYXEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-2-3-9-17-15-8-7-14(11-16(15)19(22)23)26(24,25)13-6-4-5-12(10-13)18(20)21/h4-8,10-11,17H,2-3,9H2,1H3.
What are the key properties of N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline?
N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline has a molecular weight of 379.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline is sourced from PubChem (CID 2852917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).