4-(3-methylbutylamino)-3-nitrobenzenesulfonamide

C11H17N3O4S — CID 26471070

IUPAC4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
SMILESCC(C)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-8(2)5-6-13-10-4-3-9(19(12,17)18)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H2,12,17,18)
InChIKeyNTBIOHOPCXIVNL-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.70
Rot. Bonds6

About 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide

4-(3-methylbutylamino)-3-nitrobenzenesulfonamide (PubChem CID 26471070) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
PubChem CID26471070
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
SMILESCC(C)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-8(2)5-6-13-10-4-3-9(19(12,17)18)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H2,12,17,18)
InChIKeyNTBIOHOPCXIVNL-UHFFFAOYSA-N
XLogP1.70
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-[(2Z)-2-(5-methylhexan-2-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6269703
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide (CID 26471070) is 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide is CC(C)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide?
The InChIKey is NTBIOHOPCXIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8(2)5-6-13-10-4-3-9(19(12,17)18)7-11(10)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3,(H2,12,17,18).
What are the key properties of 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide?
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26471070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).