N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide

C14H20ClNO3S — CID 3055648

IUPACN-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)CCl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-12-6-8-14(9-7-12)20(18,19)16-10-4-2-3-5-13(17)11-15/h6-9,16H,2-5,10-11H2,1H3
InChIKeyAPAHKELLCHULLY-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.64
Rot. Bonds9

About N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide

N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide (PubChem CID 3055648) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
PubChem CID3055648
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC NameN-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)CCl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-12-6-8-14(9-7-12)20(18,19)16-10-4-2-3-5-13(17)11-15/h6-9,16H,2-5,10-11H2,1H3
InChIKeyAPAHKELLCHULLY-UHFFFAOYSA-N
XLogP2.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(7-chloro-6-oxoheptyl)benzenesulfonamide
CID 171348226
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-(5-methylhex-5-enyl)benzenesulfonamide
CID 100928656
(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium
CID 6912298
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
7-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]heptanamide
CID 119704157
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide (CID 3055648) is N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCCC(=O)CCl)cc1.
What is the InChIKey of N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide?
The InChIKey is APAHKELLCHULLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-12-6-8-14(9-7-12)20(18,19)16-10-4-2-3-5-13(17)11-15/h6-9,16H,2-5,10-11H2,1H3.
What are the key properties of N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide?
N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide has a molecular weight of 317.84 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3055648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).