N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide

C13H16ClNO3S — CID 162435558

IUPACN-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide
SMILESO=S(=O)(NCCCl)c1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C13H16ClNO3S/c14-7-8-15-19(16,17)13-3-1-11(2-4-13)12-5-9-18-10-6-12/h1-5,15H,6-10H2
InChIKeyKHRYBKGEDZOAIP-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.01
Rot. Bonds5

About N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide

N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide (PubChem CID 162435558) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide
PubChem CID162435558
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC NameN-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide
SMILESO=S(=O)(NCCCl)c1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C13H16ClNO3S/c14-7-8-15-19(16,17)13-3-1-11(2-4-13)12-5-9-18-10-6-12/h1-5,15H,6-10H2
InChIKeyKHRYBKGEDZOAIP-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-4-phenylbenzenesulfonamide
CID 162435603
N-(2-chloroethyl)-4-(furan-3-yl)benzenesulfonamide
CID 162435301
N-(2-chloroethyl)-4-[2-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 162435337
3-amino-4-(3,6-dihydro-2H-pyran-4-yl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101581
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
3,5-dichloro-N-(2-chloroethyl)benzenesulfonamide
CID 61287690
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743776
N-(2-morpholin-4-ylethyl)-4-[4-(2-morpholin-4-ylethylsulfamoyl)phenoxy]benzenesulfonamide
CID 2908203
4-bromo-N-(5-chloropentyl)benzenesulfonamide
CID 107322747
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide?
The IUPAC name of N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide (CID 162435558) is N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide is O=S(=O)(NCCCl)c1ccc(C2=CCOCC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide?
The InChIKey is KHRYBKGEDZOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-7-8-15-19(16,17)13-3-1-11(2-4-13)12-5-9-18-10-6-12/h1-5,15H,6-10H2.
What are the key properties of N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide?
N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide has a molecular weight of 301.80 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-(3,6-dihydro-2H-pyran-4-yl)benzenesulfonamide is sourced from PubChem (CID 162435558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).