2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C19H22N2O3S2 — CID 20935240

IUPAC2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)ccc2S1
InChIInChI=1S/C19H22N2O3S2/c1-12(2)14-4-6-15(7-5-14)21-26(23,24)16-8-9-18-17(11-16)20-19(22)10-13(3)25-18/h4-9,11-13,21H,10H2,1-3H3,(H,20,22)
InChIKeyDIIUPWSIEIBYAO-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.43
Rot. Bonds4

About 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935240) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935240
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)ccc2S1
InChIInChI=1S/C19H22N2O3S2/c1-12(2)14-4-6-15(7-5-14)21-26(23,24)16-8-9-18-17(11-16)20-19(22)10-13(3)25-18/h4-9,11-13,21H,10H2,1-3H3,(H,20,22)
InChIKeyDIIUPWSIEIBYAO-UHFFFAOYSA-N
XLogP4.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935240) is 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)ccc2S1.
What is the InChIKey of 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is DIIUPWSIEIBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-12(2)14-4-6-15(7-5-14)21-26(23,24)16-8-9-18-17(11-16)20-19(22)10-13(3)25-18/h4-9,11-13,21H,10H2,1-3H3,(H,20,22).
What are the key properties of 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).