N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide

C13H20ClFN2O2S — CID 115317721

IUPACN-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-9(2)12(16)6-7-17(3)20(18,19)13-5-4-10(15)8-11(13)14/h4-5,8-9,12H,6-7,16H2,1-3H3
InChIKeyUMHPACRECIHDNS-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.47
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide

N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 115317721) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide
PubChem CID115317721
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC NameN-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide
SMILESCC(C)C(N)CCN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-9(2)12(16)6-7-17(3)20(18,19)13-5-4-10(15)8-11(13)14/h4-5,8-9,12H,6-7,16H2,1-3H3
InChIKeyUMHPACRECIHDNS-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methylpentyl)-2,3-dichloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991964
N-(3-amino-4-methylpentyl)-4-chloro-2-methoxy-N-methylbenzenesulfonamide
CID 115317679
N-(3-amino-4-methylpentyl)-2,5-dichloro-N-methylthiophene-3-sulfonamide
CID 115317576
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166
N-(3-amino-4-methylpentyl)-2-bromo-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119992368
N-(3-amino-4-methylpentyl)-5-chloro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712336
N-(3-amino-4-methylpentyl)-N,2-dimethylbenzenesulfonamide
CID 115317722
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 119992136
N-(3-amino-4-methylpentyl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 119992402
1-N-[(2,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490420
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
N-(3-amino-4-methylpentyl)-4-iodo-N-methylbenzenesulfonamide
CID 115317712

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide (CID 115317721) is N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide is CC(C)C(N)CCN(C)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is UMHPACRECIHDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-9(2)12(16)6-7-17(3)20(18,19)13-5-4-10(15)8-11(13)14/h4-5,8-9,12H,6-7,16H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide?
N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.47, 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)-2-chloro-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 115317721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).