N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide

C11H17N3O4S — CID 63194182

IUPACN-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)(C)CN
InChIInChI=1S/C11H17N3O4S/c1-8-6-9(14(15)16)4-5-10(8)19(17,18)13-11(2,3)7-12/h4-6,13H,7,12H2,1-3H3
InChIKeyPIPRKNAPERGMMC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.92
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide

N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 63194182) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
PubChem CID63194182
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)(C)CN
InChIInChI=1S/C11H17N3O4S/c1-8-6-9(14(15)16)4-5-10(8)19(17,18)13-11(2,3)7-12/h4-6,13H,7,12H2,1-3H3
InChIKeyPIPRKNAPERGMMC-UHFFFAOYSA-N
XLogP0.92
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.92
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-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120709178
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide
CID 63194541
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119975810
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 64671186
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide (CID 63194182) is N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)(C)CN.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is PIPRKNAPERGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8-6-9(14(15)16)4-5-10(8)19(17,18)13-11(2,3)7-12/h4-6,13H,7,12H2,1-3H3.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide?
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.92, 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-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63194182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).