N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide

C13H21IN2O2S — CID 115317712

IUPACN-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C13H21IN2O2S/c1-10(2)13(15)8-9-16(3)19(17,18)12-6-4-11(14)5-7-12/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyFBFXLBMJCSSLDL-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.29
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide

N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide (PubChem CID 115317712) has the molecular formula C13H21IN2O2S and a molecular weight of 396.29 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide
PubChem CID115317712
Molecular FormulaC13H21IN2O2S
Molecular Weight396.29 g/mol
Exact Mass396.04
IUPAC NameN-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C13H21IN2O2S/c1-10(2)13(15)8-9-16(3)19(17,18)12-6-4-11(14)5-7-12/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyFBFXLBMJCSSLDL-UHFFFAOYSA-N
XLogP2.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methylpentyl)-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119991959
N-(3-amino-4-methylpentyl)-4-bromo-N-methylbenzenesulfonamide;hydrochloride
CID 119992344
N-(3-amino-4-methylpentyl)-3-iodo-N-methylbenzenesulfonamide;hydrochloride
CID 119992395
N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
CID 113320165
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 119992136
4-[(3-amino-4-methylpentyl)-methylsulfamoyl]-N,N-diethylbenzamide
CID 119992307
ethyl 4-[(3-amino-4-methylpentyl)-methylsulfamoyl]benzoate;hydrochloride
CID 119992233
N-(3-amino-4-methylpentyl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 119992402
N-(3-amino-4-methylpentyl)-4-(2-ethoxyethoxy)-N-methylbenzenesulfonamide;hydrochloride
CID 119992308
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
N-butyl-4-iodo-N-methylbenzenesulfonamide
CID 4992197
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119992236

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide (CID 115317712) is N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide is CC(C)C(N)CCN(C)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide?
The InChIKey is FBFXLBMJCSSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O2S/c1-10(2)13(15)8-9-16(3)19(17,18)12-6-4-11(14)5-7-12/h4-7,10,13H,8-9,15H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide?
N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide has a molecular weight of 396.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide is sourced from PubChem (CID 115317712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).