N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide

C12H18ClNO2S2 — CID 2805058

IUPACN-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyKUFHZKIYVMHVNR-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.15
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide (PubChem CID 2805058) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide
PubChem CID2805058
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyKUFHZKIYVMHVNR-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-N-methylbenzenesulfonamide
CID 232992
Benzenesulfonamide, p-chloro-N-(2-diethylaminoethyl)-
CID 208542
N-Butyl-4-chlorobenzenesulfonamide
CID 101303
4-chloro-N-cyclopropylbenzenesulfonamide
CID 847957
4-Chloro-n-propylbenzenesulfonamide
CID 101302
2-(4-Chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide
CID 794694
2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide
CID 847864
4-chloro-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 965272
N-(2-tert-butylsulfanylethyl)benzenesulfonamide
CID 2277133
(2-(4-Chlorobenzenesulfonyl)ethyl)trimethylazanium bromide
CID 52005
N-[2-(benzylsulfanyl)ethyl]-4-chlorobenzenesulfonamide
CID 2274560
N-{2-[(4-chlorophenyl)thio]ethyl}-4-fluorobenzenesulfonamide
CID 2274741

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide (CID 2805058) is N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide is CC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide?
The InChIKey is KUFHZKIYVMHVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide has a molecular weight of 307.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2805058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).