(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride

C19H19ClN2O4S2 — CID 118370278

IUPAC(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride
SMILESCC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C=C(S(=O)(=O)Cl)C2=C1
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/h2-6,10-11,16H,7-9,12H2,1H3/t16-/m0/s1
InChIKeyIFPMKKRTQJVQBU-INIZCTEOSA-N
MW438.96 g/mol
LogP2.79
Rot. Bonds1

About (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride

(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride (PubChem CID 118370278) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride.

Molecular Properties

Compound Name(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride
PubChem CID118370278
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Name(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride
SMILESCC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C=C(S(=O)(=O)Cl)C2=C1
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/h2-6,10-11,16H,7-9,12H2,1H3/t16-/m0/s1
InChIKeyIFPMKKRTQJVQBU-INIZCTEOSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride?
The IUPAC name of (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride (CID 118370278) is (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride.
What is the SMILES notation for (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride?
The canonical SMILES for (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride is CC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C=C(S(=O)(=O)Cl)C2=C1.
What is the InChIKey of (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride?
The InChIKey is IFPMKKRTQJVQBU-INIZCTEOSA-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/h2-6,10-11,16H,7-9,12H2,1H3/t16-/m0/s1.
What are the key properties of (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride?
(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride has a molecular weight of 438.96 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride is sourced from PubChem (CID 118370278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).