10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine

C19H23NO3S2 — CID 177401546

IUPAC10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
SMILESCOc1ccc2c(c1)SCCCCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO3S2/c1-15-5-9-18(10-6-15)25(21,22)20-11-3-4-12-24-19-13-17(23-2)8-7-16(19)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFTQIKGIDQXCMLM-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.08
Rot. Bonds3

About 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine

10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine (PubChem CID 177401546) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine.

Molecular Properties

Compound Name10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
PubChem CID177401546
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
SMILESCOc1ccc2c(c1)SCCCCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO3S2/c1-15-5-9-18(10-6-15)25(21,22)20-11-3-4-12-24-19-13-17(23-2)8-7-16(19)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFTQIKGIDQXCMLM-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713
9,21-ditert-butyl-7,23-bis(iodomethyl)-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-hexaene
CID 24786885
[9,21-ditert-butyl-23-(hydroxymethyl)-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]methanol
CID 24786762
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine?
The IUPAC name of 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine (CID 177401546) is 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine.
What is the SMILES notation for 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine?
The canonical SMILES for 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine is COc1ccc2c(c1)SCCCCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine?
The InChIKey is FTQIKGIDQXCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-15-5-9-18(10-6-15)25(21,22)20-11-3-4-12-24-19-13-17(23-2)8-7-16(19)14-20/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine?
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine has a molecular weight of 377.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine is sourced from PubChem (CID 177401546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).