2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide

C12H18N2O4S — CID 51946487

IUPAC2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)10(4)13-19(17,18)12-9(3)6-5-7-11(12)14(15)16/h5-8,10,13H,1-4H3/t10-/m0/s1
InChIKeyVJBUZJCRJDSOPU-JTQLQIEISA-N
MW286.35 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide

2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide (PubChem CID 51946487) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
PubChem CID51946487
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)10(4)13-19(17,18)12-9(3)6-5-7-11(12)14(15)16/h5-8,10,13H,1-4H3/t10-/m0/s1
InChIKeyVJBUZJCRJDSOPU-JTQLQIEISA-N
XLogP2.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide (CID 51946487) is 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@@H](C)C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide?
The InChIKey is VJBUZJCRJDSOPU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(2)10(4)13-19(17,18)12-9(3)6-5-7-11(12)14(15)16/h5-8,10,13H,1-4H3/t10-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide?
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 51946487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).