N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide

C13H20ClNO2S — CID 106356413

IUPACN-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC(CCCl)C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-10(2)12(8-9-14)15-18(16,17)13-7-5-4-6-11(13)3/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyHUDZUWNAYLWRQX-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.93
Rot. Bonds6

About N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide

N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide (PubChem CID 106356413) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
PubChem CID106356413
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC(CCCl)C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-10(2)12(8-9-14)15-18(16,17)13-7-5-4-6-11(13)3/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyHUDZUWNAYLWRQX-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106356414
N-(1-amino-4,4-dimethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106357503
N-(1-chloro-3-methylbutan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 79268006
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 82949892
N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzenesulfonamide
CID 106185346
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81378158
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171
sodium N-chloro-2-methylbenzenesulfonamide
CID 23619818
N-(4-chlorobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 83178892

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide (CID 106356413) is N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NC(CCCl)C(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is HUDZUWNAYLWRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10(2)12(8-9-14)15-18(16,17)13-7-5-4-6-11(13)3/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide?
N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106356413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).