2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride

C10H10ClNO3S2 — CID 53212004

IUPAC2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Cl)ccc2S1
InChIInChI=1S/C10H10ClNO3S2/c1-6-4-10(13)12-8-5-7(17(11,14)15)2-3-9(8)16-6/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyKOQPZJTYPVPIHW-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.44
Rot. Bonds1

About 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride

2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride (PubChem CID 53212004) has the molecular formula C10H10ClNO3S2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
PubChem CID53212004
Molecular FormulaC10H10ClNO3S2
Molecular Weight291.78 g/mol
Exact Mass290.98
IUPAC Name2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Cl)ccc2S1
InChIInChI=1S/C10H10ClNO3S2/c1-6-4-10(13)12-8-5-7(17(11,14)15)2-3-9(8)16-6/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyKOQPZJTYPVPIHW-UHFFFAOYSA-N
XLogP2.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
2-methyl-2,3-dihydro-1-benzothiophene-5-sulfonyl chloride
CID 84706772
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride?
The IUPAC name of 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride (CID 53212004) is 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride.
What is the SMILES notation for 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride?
The canonical SMILES for 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride is CC1CC(=O)Nc2cc(S(=O)(=O)Cl)ccc2S1.
What is the InChIKey of 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride?
The InChIKey is KOQPZJTYPVPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S2/c1-6-4-10(13)12-8-5-7(17(11,14)15)2-3-9(8)16-6/h2-3,5-6H,4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride?
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride has a molecular weight of 291.78 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride is sourced from PubChem (CID 53212004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).