N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 120709178

IUPACN-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-8-5-9(2)11(6-10(8)15(16)17)20(18,19)14-12(3,4)7-13/h5-6,14H,7,13H2,1-4H3
InChIKeyNXDVMNHMMLZCSF-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.23
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide

N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 120709178) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID120709178
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-8-5-9(2)11(6-10(8)15(16)17)20(18,19)14-12(3,4)7-13/h5-6,14H,7,13H2,1-4H3
InChIKeyNXDVMNHMMLZCSF-UHFFFAOYSA-N
XLogP1.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
CID 119975655
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120712495
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119975791
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide
CID 63194541
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-(1-amino-2-methylpropan-2-yl)-2,5-difluoro-4-methylbenzenesulfonamide
CID 86780656
N-(1-amino-2-methylpropan-2-yl)-5-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 119975386

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide (CID 120709178) is N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is NXDVMNHMMLZCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-5-9(2)11(6-10(8)15(16)17)20(18,19)14-12(3,4)7-13/h5-6,14H,7,13H2,1-4H3.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120709178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).