1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane

C12H17ClN2O4S2 — CID 110799587

IUPAC1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H17ClN2O4S2/c1-20(16,17)14-7-2-8-15(10-9-14)21(18,19)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyYCQOINAESUZUKK-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.00
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane

1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane (PubChem CID 110799587) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
PubChem CID110799587
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H17ClN2O4S2/c1-20(16,17)14-7-2-8-15(10-9-14)21(18,19)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyYCQOINAESUZUKK-UHFFFAOYSA-N
XLogP1.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
1-(4-chlorophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 167780338
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979815
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane (CID 110799587) is 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The InChIKey is YCQOINAESUZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-20(16,17)14-7-2-8-15(10-9-14)21(18,19)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane has a molecular weight of 352.87 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 110799587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).