N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide

C12H18ClN3O4S — CID 79645775

IUPACN-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O4S/c1-12(2,7-14)8-15(3)21(19,20)11-5-4-9(16(17)18)6-10(11)13/h4-6H,7-8,14H2,1-3H3
InChIKeyOAJDHZJRHOMZAF-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.85
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 79645775) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
PubChem CID79645775
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O4S/c1-12(2,7-14)8-15(3)21(19,20)11-5-4-9(16(17)18)6-10(11)13/h4-6H,7-8,14H2,1-3H3
InChIKeyOAJDHZJRHOMZAF-UHFFFAOYSA-N
XLogP1.85
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
N-(3-amino-2,2-dimethylpropyl)-2,5-dichloro-4-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119991685
N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390
N-(3-amino-2,2-dimethylpropyl)-2-bromo-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 120712190
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991423
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
N-(3-amino-2,2-dimethylpropyl)-3-chloro-N-methylbenzenesulfonamide
CID 79652238
N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
CID 120712282

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide (CID 79645775) is N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide is CN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is OAJDHZJRHOMZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-12(2,7-14)8-15(3)21(19,20)11-5-4-9(16(17)18)6-10(11)13/h4-6H,7-8,14H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 335.81 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 79645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).