2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride

C12H20ClN3O4S — CID 119965087

IUPAC2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-9-7-11(15(16)17)8-12(10(9)2)20(18,19)14-6-4-5-13-3;/h7-8,13-14H,4-6H2,1-3H3;1H
InChIKeyDUBMJSHHFKBPLQ-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.52
Rot. Bonds7

About 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride

2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119965087) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119965087
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Name2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-9-7-11(15(16)17)8-12(10(9)2)20(18,19)14-6-4-5-13-3;/h7-8,13-14H,4-6H2,1-3H3;1H
InChIKeyDUBMJSHHFKBPLQ-UHFFFAOYSA-N
XLogP1.52
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.52
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-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
CID 14723805

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride (CID 119965087) is 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.Cl.
What is the InChIKey of 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is DUBMJSHHFKBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.ClH/c1-9-7-11(15(16)17)8-12(10(9)2)20(18,19)14-6-4-5-13-3;/h7-8,13-14H,4-6H2,1-3H3;1H.
What are the key properties of 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride?
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119965087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).