2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate

C15H22ClNO4S2 — CID 2819468

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO4S2/c1-2-3-8-17-15(18)21-9-10-22-11-12-23(19,20)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyLZEZOFSELZNQOB-UHFFFAOYSA-N
MW379.93 g/mol
LogP3.37
Rot. Bonds10

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate (PubChem CID 2819468) has the molecular formula C15H22ClNO4S2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate
PubChem CID2819468
Molecular FormulaC15H22ClNO4S2
Molecular Weight379.93 g/mol
Exact Mass379.07
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO4S2/c1-2-3-8-17-15(18)21-9-10-22-11-12-23(19,20)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyLZEZOFSELZNQOB-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-({2-[(4-chlorophenyl)sulfonyl]ethyl}sulfanyl)ethyl N-methylcarbamate
CID 2819469
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
N-{2-[(4-chlorophenyl)sulfonyl]ethyl}-2-(phenylsulfonyl)propanamide
CID 2765489
2-[(4-chlorophenyl)sulfonyl]-N-{2-[(4-chlorophenyl)sulfonyl]ethyl}propanamide
CID 2765498
2-(4-chlorophenylsulfonyl)-N-(2-(phenylsulfonyl)ethyl)acetamide
CID 2765509
(3R4S)-3-(4-Chlorobenzenesulfonyl)-4-[(3-methoxypropyl)amino]-1lambda6-thiolane-11-dione
CID 20898034
N-butyl-3-(4-chlorophenyl)sulfonylpropanamide
CID 8892100
Ethyl N-[3-[(4-chlorophenyl)sulfonyl]-3-(2,5-difluorophenyl)propyl]carbamate
CID 59750703
tert-butyl N-[(E)-3-(4-chlorophenyl)sulfonyl-3-fluoroprop-2-enyl]carbamate
CID 170637786
tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate
CID 170972341
(3R,4S)-3-((4-Chlorophenyl)sulfonyl)-4-((2-methoxyethyl)amino)tetrahydrothiophene 1,1-dioxide
CID 20898033
2,2,2-trifluoroethyl N-[2-(4-chlorophenyl)sulfanylethyl]carbamate
CID 60254594

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate (CID 2819468) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate is CCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate?
The InChIKey is LZEZOFSELZNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S2/c1-2-3-8-17-15(18)21-9-10-22-11-12-23(19,20)14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate has a molecular weight of 379.93 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]ethyl N-butylcarbamate is sourced from PubChem (CID 2819468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).