4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

C21H27NO3S2 — CID 90631515

IUPAC4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3C)CC2)cc1C
InChIInChI=1S/C21H27NO3S2/c1-4-25-20-10-9-18(15-17(20)3)27(23,24)22-12-11-21(26-14-13-22)19-8-6-5-7-16(19)2/h5-10,15,21H,4,11-14H2,1-3H3
InChIKeyYELHHSCGZVCQDN-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.57
Rot. Bonds5

About 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (PubChem CID 90631515) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
PubChem CID90631515
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3C)CC2)cc1C
InChIInChI=1S/C21H27NO3S2/c1-4-25-20-10-9-18(15-17(20)3)27(23,24)22-12-11-21(26-14-13-22)19-8-6-5-7-16(19)2/h5-10,15,21H,4,11-14H2,1-3H3
InChIKeyYELHHSCGZVCQDN-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892680
4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
CID 90631518
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (CID 90631515) is 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane is CCOc1ccc(S(=O)(=O)N2CCSC(c3ccccc3C)CC2)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The InChIKey is YELHHSCGZVCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-4-25-20-10-9-18(15-17(20)3)27(23,24)22-12-11-21(26-14-13-22)19-8-6-5-7-16(19)2/h5-10,15,21H,4,11-14H2,1-3H3.
What are the key properties of 4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane has a molecular weight of 405.59 g/mol, XLogP of 4.57, 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-(2-methylphenyl)-1,4-thiazepane is sourced from PubChem (CID 90631515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).