N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 79646526

IUPACN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CC(C)(C)CN
InChIInChI=1S/C13H21N3O4S/c1-10-7-11(16(17)18)5-6-12(10)21(19,20)15(4)9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyOTUNAIWCSOSXTA-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.51
Rot. Bonds6

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

N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide (PubChem CID 79646526) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
PubChem CID79646526
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CC(C)(C)CN
InChIInChI=1S/C13H21N3O4S/c1-10-7-11(16(17)18)5-6-12(10)21(19,20)15(4)9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyOTUNAIWCSOSXTA-UHFFFAOYSA-N
XLogP1.51
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.51
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)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,2-dimethylbenzenesulfonamide
CID 79652711
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
CID 120712282
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 119991411
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide (CID 79646526) is N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CC(C)(C)CN.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide?
The InChIKey is OTUNAIWCSOSXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-7-11(16(17)18)5-6-12(10)21(19,20)15(4)9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.51, 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)-N,2-dimethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 79646526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).