2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide

C13H21N3O4S — CID 120716435

IUPAC2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C13H21N3O4S/c1-4-7-14-8-9-15-21(19,20)13-11(3)10(2)5-6-12(13)16(17)18/h5-6,14-15H,4,7-9H2,1-3H3
InChIKeyVFMMGYZVFKMJJP-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.49
Rot. Bonds8

About 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide

2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 120716435) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID120716435
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C13H21N3O4S/c1-4-7-14-8-9-15-21(19,20)13-11(3)10(2)5-6-12(13)16(17)18/h5-6,14-15H,4,7-9H2,1-3H3
InChIKeyVFMMGYZVFKMJJP-UHFFFAOYSA-N
XLogP1.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071366
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
5-nitro-N-[2-(propylamino)ethyl]quinoline-8-sulfonamide
CID 120715909
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide (CID 120716435) is 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCNS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is VFMMGYZVFKMJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-7-14-8-9-15-21(19,20)13-11(3)10(2)5-6-12(13)16(17)18/h5-6,14-15H,4,7-9H2,1-3H3.
What are the key properties of 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide?
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120716435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).