7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane

C17H22ClN3O2S2 — CID 90629980

IUPAC7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H22ClN3O2S2/c1-12-17(13(2)20(3)19-12)25(22,23)21-9-8-16(24-11-10-21)14-6-4-5-7-15(14)18/h4-7,16H,8-11H2,1-3H3
InChIKeyCBAHJYNJODDIBK-UHFFFAOYSA-N
MW399.97 g/mol
LogP3.56
Rot. Bonds3

About 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane

7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane (PubChem CID 90629980) has the molecular formula C17H22ClN3O2S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
PubChem CID90629980
Molecular FormulaC17H22ClN3O2S2
Molecular Weight399.97 g/mol
Exact Mass399.08
IUPAC Name7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H22ClN3O2S2/c1-12-17(13(2)20(3)19-12)25(22,23)21-9-8-16(24-11-10-21)14-6-4-5-7-15(14)18/h4-7,16H,8-11H2,1-3H3
InChIKeyCBAHJYNJODDIBK-UHFFFAOYSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 99878735
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
2-(2-chlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine;hydrochloride
CID 120765092
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
4-(3,4-dichlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 72548614
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
1-thiophen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684932
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane (CID 90629980) is 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane?
The InChIKey is CBAHJYNJODDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S2/c1-12-17(13(2)20(3)19-12)25(22,23)21-9-8-16(24-11-10-21)14-6-4-5-7-15(14)18/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane?
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane has a molecular weight of 399.97 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90629980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).