4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane

C20H25NO3S2 — CID 90629655

IUPAC4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)cc1C
InChIInChI=1S/C20H25NO3S2/c1-3-24-19-10-9-18(15-16(19)2)26(22,23)21-12-11-20(25-14-13-21)17-7-5-4-6-8-17/h4-10,15,20H,3,11-14H2,1-2H3
InChIKeyIAHWRSXCAKZRBH-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.26
Rot. Bonds5

About 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane

4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 90629655) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
PubChem CID90629655
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)cc1C
InChIInChI=1S/C20H25NO3S2/c1-3-24-19-10-9-18(15-16(19)2)26(22,23)21-12-11-20(25-14-13-21)17-7-5-4-6-8-17/h4-10,15,20H,3,11-14H2,1-2H3
InChIKeyIAHWRSXCAKZRBH-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631515
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
(2S)-4-(4-ethoxy-3-methylphenyl)sulfonyl-2-phenylmorpholine
CID 25281418
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892680
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane (CID 90629655) is 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane is CCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is IAHWRSXCAKZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-3-24-19-10-9-18(15-16(19)2)26(22,23)21-12-11-20(25-14-13-21)17-7-5-4-6-8-17/h4-10,15,20H,3,11-14H2,1-2H3.
What are the key properties of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane has a molecular weight of 391.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).