4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine

C16H17NO2S2 — CID 102420468

IUPAC4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1ccc(S(=O)(=O)N2CCSc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO2S2/c1-13-6-8-15(9-7-13)21(18,19)17-10-11-20-16-5-3-2-4-14(16)12-17/h2-9H,10-12H2,1H3
InChIKeyINRKBZBJQGSEIZ-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.29
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine

4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 102420468) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID102420468
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1ccc(S(=O)(=O)N2CCSc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO2S2/c1-13-6-8-15(9-7-13)21(18,19)17-10-11-20-16-5-3-2-4-14(16)12-17/h2-9H,10-12H2,1H3
InChIKeyINRKBZBJQGSEIZ-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(6Z)-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-thiazocine
CID 139356259
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
CID 15069694
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
CID 24786647

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine (CID 102420468) is 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine is Cc1ccc(S(=O)(=O)N2CCSc3ccccc3C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is INRKBZBJQGSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-13-6-8-15(9-7-13)21(18,19)17-10-11-20-16-5-3-2-4-14(16)12-17/h2-9H,10-12H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine?
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 319.45 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 102420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).