N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide

C14H23N3O5S — CID 119985029

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C14H23N3O5S/c1-10(2)8-14(3,9-15)16-23(20,21)13-7-11(17(18)19)5-6-12(13)22-4/h5-7,10,16H,8-9,15H2,1-4H3
InChIKeyKXPOMYYJIJUXRO-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.65
Rot. Bonds8

About N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide

N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 119985029) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID119985029
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C14H23N3O5S/c1-10(2)8-14(3,9-15)16-23(20,21)13-7-11(17(18)19)5-6-12(13)22-4/h5-7,10,16H,8-9,15H2,1-4H3
InChIKeyKXPOMYYJIJUXRO-UHFFFAOYSA-N
XLogP1.65
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4-nitrobenzenesulfonamide
CID 86814096
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methoxybenzamide
CID 119984979
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
CID 114419146
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119985363

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide (CID 119985029) is N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(CN)CC(C)C.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is KXPOMYYJIJUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-10(2)8-14(3,9-15)16-23(20,21)13-7-11(17(18)19)5-6-12(13)22-4/h5-7,10,16H,8-9,15H2,1-4H3.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119985029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).