4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

C16H18ClNO2S3 — CID 90633068

IUPAC4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18ClNO2S3/c1-12-13(17)4-2-6-16(12)23(19,20)18-8-7-15(22-11-9-18)14-5-3-10-21-14/h2-6,10,15H,7-9,11H2,1H3
InChIKeyBJDXRMNPUGKKLJ-UHFFFAOYSA-N
MW387.98 g/mol
LogP4.58
Rot. Bonds3

About 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane

4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633068) has the molecular formula C16H18ClNO2S3 and a molecular weight of 387.98 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633068
Molecular FormulaC16H18ClNO2S3
Molecular Weight387.98 g/mol
Exact Mass387.02
IUPAC Name4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18ClNO2S3/c1-12-13(17)4-2-6-16(12)23(19,20)18-8-7-15(22-11-9-18)14-5-3-10-21-14/h2-6,10,15H,7-9,11H2,1H3
InChIKeyBJDXRMNPUGKKLJ-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354839
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
3-chloro-2-methyl-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 90522756
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (CID 90633068) is 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is Cc1c(Cl)cccc1S(=O)(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is BJDXRMNPUGKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S3/c1-12-13(17)4-2-6-16(12)23(19,20)18-8-7-15(22-11-9-18)14-5-3-10-21-14/h2-6,10,15H,7-9,11H2,1H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 387.98 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).