2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride

C19H19ClN2O4S2 — CID 144525279

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride
SMILESCc1ccc2c(c1)C(S(=O)(=O)Cl)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2
InChIInChI=1S/C19H19ClN2O4S2/c1-13-6-7-16-15(10-13)18(28(20,25)26)11-19(21-16)22-8-9-27(23,24)17-5-3-2-4-14(17)12-22/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyCLFDSXAPTJBXPB-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.33
Rot. Bonds1

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride (PubChem CID 144525279) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride
PubChem CID144525279
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride
SMILESCc1ccc2c(c1)C(S(=O)(=O)Cl)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2
InChIInChI=1S/C19H19ClN2O4S2/c1-13-6-7-16-15(10-13)18(28(20,25)26)11-19(21-16)22-8-9-27(23,24)17-5-3-2-4-14(17)12-22/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyCLFDSXAPTJBXPB-UHFFFAOYSA-N
XLogP3.33
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride (CID 144525279) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride is Cc1ccc2c(c1)C(S(=O)(=O)Cl)CC(N1CCS(=O)(=O)c3ccccc3C1)=N2.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride?
The InChIKey is CLFDSXAPTJBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-13-6-7-16-15(10-13)18(28(20,25)26)11-19(21-16)22-8-9-27(23,24)17-5-3-2-4-14(17)12-22/h2-7,10,18H,8-9,11-12H2,1H3.
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride has a molecular weight of 438.96 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride is sourced from PubChem (CID 144525279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).