4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide

C13H21N3O4S — CID 62152047

IUPAC4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-9(2)7-10(3)15(4)21(19,20)13-6-5-11(14)8-12(13)16(17)18/h5-6,8-10H,7,14H2,1-4H3
InChIKeyNJGPEXYOGVNAGB-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.23
Rot. Bonds6

About 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide

4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 62152047) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID62152047
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-9(2)7-10(3)15(4)21(19,20)13-6-5-11(14)8-12(13)16(17)18/h5-6,8-10H,7,14H2,1-4H3
InChIKeyNJGPEXYOGVNAGB-UHFFFAOYSA-N
XLogP2.23
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 62152233
4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide (CID 62152047) is 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide is CC(C)CC(C)N(C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is NJGPEXYOGVNAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)7-10(3)15(4)21(19,20)13-6-5-11(14)8-12(13)16(17)18/h5-6,8-10H,7,14H2,1-4H3.
What are the key properties of 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide?
4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62152047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).