N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide

C13H21N3O4S — CID 79648197

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-13(2,9-14)10-15(3)21(19,20)8-11-4-6-12(7-5-11)16(17)18/h4-7H,8-10,14H2,1-3H3
InChIKeyDXLKRJAQZISZSU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.34
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide

N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 79648197) 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-methyl-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
PubChem CID79648197
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-13(2,9-14)10-15(3)21(19,20)8-11-4-6-12(7-5-11)16(17)18/h4-7H,8-10,14H2,1-3H3
InChIKeyDXLKRJAQZISZSU-UHFFFAOYSA-N
XLogP1.34
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.34
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-methyl-1-phenylmethanesulfonamide
CID 79652332
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
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)-N-methyl-1-(3-methylphenyl)methanesulfonamide
CID 119991476
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
N-(3-amino-2,2-dimethylpropyl)-1-(3-fluorophenyl)-N-methylmethanesulfonamide
CID 119991549
N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 47402468
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N-methylmethanesulfonamide;hydrochloride
CID 120875512
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 119991826
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide (CID 79648197) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide is CN(CC(C)(C)CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is DXLKRJAQZISZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,9-14)10-15(3)21(19,20)8-11-4-6-12(7-5-11)16(17)18/h4-7H,8-10,14H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.34, 7 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-methyl-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 79648197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).