N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C16H24N2O3S2 — CID 20936037

IUPACN-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2
InChIInChI=1S/C16H24N2O3S2/c1-4-6-9-18(5-2)23(20,21)13-7-8-15-14(10-13)17-16(19)12(3)11-22-15/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,17,19)
InChIKeyLEGZBYHSJIOLNT-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.18
Rot. Bonds6

About N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20936037) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20936037
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC NameN-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2
InChIInChI=1S/C16H24N2O3S2/c1-4-6-9-18(5-2)23(20,21)13-7-8-15-14(10-13)17-16(19)12(3)11-22-15/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,17,19)
InChIKeyLEGZBYHSJIOLNT-UHFFFAOYSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20936037) is N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCCCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2.
What is the InChIKey of N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is LEGZBYHSJIOLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-4-6-9-18(5-2)23(20,21)13-7-8-15-14(10-13)17-16(19)12(3)11-22-15/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,17,19).
What are the key properties of N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 356.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20936037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).