N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide

C11H17N3O4S — CID 63858648

IUPACN-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1ccccc1[N+](=O)[O-])NS(C)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-11(2,13-19(3,17)18)8-12-9-6-4-5-7-10(9)14(15)16/h4-7,12-13H,8H2,1-3H3
InChIKeySBKUAAPBBFKGBM-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.33
Rot. Bonds6

About N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide

N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide (PubChem CID 63858648) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
PubChem CID63858648
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
SMILESCC(C)(CNc1ccccc1[N+](=O)[O-])NS(C)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-11(2,13-19(3,17)18)8-12-9-6-4-5-7-10(9)14(15)16/h4-7,12-13H,8H2,1-3H3
InChIKeySBKUAAPBBFKGBM-UHFFFAOYSA-N
XLogP1.33
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.33
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-(5-fluoro-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860412
N-[1-(5-bromo-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 65343659
2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
CID 114384183
N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 107349186
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
N-[2-methyl-1-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-yl]methanesulfonamide
CID 80818699
N-[2-methyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]propan-2-yl]methanesulfonamide
CID 83269054
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide (CID 63858648) is N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide is CC(C)(CNc1ccccc1[N+](=O)[O-])NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide?
The InChIKey is SBKUAAPBBFKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,13-19(3,17)18)8-12-9-6-4-5-7-10(9)14(15)16/h4-7,12-13H,8H2,1-3H3.
What are the key properties of N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide?
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 63858648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).