N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide

C13H19N3O4S — CID 62415030

IUPACN-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C13H19N3O4S/c1-2-8-14-12-7-6-11(16(17)18)9-13(12)21(19,20)15-10-4-3-5-10/h6-7,9-10,14-15H,2-5,8H2,1H3
InChIKeyNSRYUDYBAHMEFE-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.25
Rot. Bonds7

About N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide

N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide (PubChem CID 62415030) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
PubChem CID62415030
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C13H19N3O4S/c1-2-8-14-12-7-6-11(16(17)18)9-13(12)21(19,20)15-10-4-3-5-10/h6-7,9-10,14-15H,2-5,8H2,1H3
InChIKeyNSRYUDYBAHMEFE-UHFFFAOYSA-N
XLogP2.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.25
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

N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
N-cyclohexyl-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43142170
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-cyclohexyl-2-(propylamino)benzenesulfonamide
CID 62149807
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
2-amino-N-(3-methylcyclohexyl)-5-nitrobenzenesulfonamide
CID 62146579
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide?
The IUPAC name of N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide (CID 62415030) is N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide?
The canonical SMILES for N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide is CCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide?
The InChIKey is NSRYUDYBAHMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-8-14-12-7-6-11(16(17)18)9-13(12)21(19,20)15-10-4-3-5-10/h6-7,9-10,14-15H,2-5,8H2,1H3.
What are the key properties of N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide?
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62415030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).