N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

C14H23N3O4S — CID 119991911

IUPACN-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C14H23N3O4S/c1-10(2)13(15)7-8-16(4)22(20,21)14-9-12(17(18)19)6-5-11(14)3/h5-6,9-10,13H,7-8,15H2,1-4H3
InChIKeyWGGKQPQLQZOKCU-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.90
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 119991911) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID119991911
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC NameN-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C14H23N3O4S/c1-10(2)13(15)7-8-16(4)22(20,21)14-9-12(17(18)19)6-5-11(14)3/h5-6,9-10,13H,7-8,15H2,1-4H3
InChIKeyWGGKQPQLQZOKCU-UHFFFAOYSA-N
XLogP1.90
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
N-(3-amino-4-methylpentyl)-N,2-dimethylbenzenesulfonamide
CID 115317722
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 119992136
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
N-(3-amino-4-methylpentyl)-5-chloro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712336
N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 39984820
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-(3-amino-4-methylpentyl)-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119991959
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
N-(3-amino-4-methylpentyl)-2-bromo-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119992368
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 119991911) is N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCC(N)C(C)C.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is WGGKQPQLQZOKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-10(2)13(15)7-8-16(4)22(20,21)14-9-12(17(18)19)6-5-11(14)3/h5-6,9-10,13H,7-8,15H2,1-4H3.
What are the key properties of N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119991911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).