6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine

C24H33N3O3S2 — CID 71576848

IUPAC6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)N2CCSc3ccc(OCCCN4CCCN(C)CC4)cc32)cc1
InChIInChI=1S/C24H33N3O3S2/c1-20-5-8-22(9-6-20)32(28,29)27-16-18-31-24-10-7-21(19-23(24)27)30-17-4-13-26-12-3-11-25(2)14-15-26/h5-10,19H,3-4,11-18H2,1-2H3
InChIKeyQWKKZRWAJOTNMX-UHFFFAOYSA-N
MW475.68 g/mol
LogP3.70
Rot. Bonds7

About 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine

6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 71576848) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID71576848
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESCc1ccc(S(=O)(=O)N2CCSc3ccc(OCCCN4CCCN(C)CC4)cc32)cc1
InChIInChI=1S/C24H33N3O3S2/c1-20-5-8-22(9-6-20)32(28,29)27-16-18-31-24-10-7-21(19-23(24)27)30-17-4-13-26-12-3-11-25(2)14-15-26/h5-10,19H,3-4,11-18H2,1-2H3
InChIKeyQWKKZRWAJOTNMX-UHFFFAOYSA-N
XLogP3.70
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine
CID 71577863
4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine-3-thione
CID 71577941
4-ethenylsulfonyl-N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 123588366
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
6-(4-methylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 24947409
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 142055515
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 71576848) is 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine is Cc1ccc(S(=O)(=O)N2CCSc3ccc(OCCCN4CCCN(C)CC4)cc32)cc1.
What is the InChIKey of 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is QWKKZRWAJOTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-20-5-8-22(9-6-20)32(28,29)27-16-18-31-24-10-7-21(19-23(24)27)30-17-4-13-26-12-3-11-25(2)14-15-26/h5-10,19H,3-4,11-18H2,1-2H3.
What are the key properties of 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 475.68 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71576848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).