N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide

C14H23N3O4S — CID 119983426

IUPACN-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NC(CN)CC(C)C)c1C
InChIInChI=1S/C14H23N3O4S/c1-9(2)7-12(8-15)16-22(20,21)14-11(4)10(3)5-6-13(14)17(18)19/h5-6,9,12,16H,7-8,15H2,1-4H3
InChIKeyROGCEDXEKMDWSQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.86
Rot. Bonds7

About N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide

N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 119983426) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
PubChem CID119983426
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NC(CN)CC(C)C)c1C
InChIInChI=1S/C14H23N3O4S/c1-9(2)7-12(8-15)16-22(20,21)14-11(4)10(3)5-6-13(14)17(18)19/h5-6,9,12,16H,7-8,15H2,1-4H3
InChIKeyROGCEDXEKMDWSQ-UHFFFAOYSA-N
XLogP1.86
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.86
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-2,4-dimethylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119985363
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120710739
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide (CID 119983426) is N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NC(CN)CC(C)C)c1C.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is ROGCEDXEKMDWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9(2)7-12(8-15)16-22(20,21)14-11(4)10(3)5-6-13(14)17(18)19/h5-6,9,12,16H,7-8,15H2,1-4H3.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide?
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119983426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).