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

C16H16N2O3S3 — CID 20927733

IUPACN-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C16H16N2O3S3/c1-22-12-4-2-3-11(9-12)18-24(20,21)13-5-6-15-14(10-13)17-16(19)7-8-23-15/h2-6,9-10,18H,7-8H2,1H3,(H,17,19)
InChIKeyQLNLUAKMVLMLOY-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.64
Rot. Bonds4

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

N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927733) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927733
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC NameN-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C16H16N2O3S3/c1-22-12-4-2-3-11(9-12)18-24(20,21)13-5-6-15-14(10-13)17-16(19)7-8-23-15/h2-6,9-10,18H,7-8H2,1H3,(H,17,19)
InChIKeyQLNLUAKMVLMLOY-UHFFFAOYSA-N
XLogP3.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 46335625
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927782
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795
2-(azepane-1-carbonyl)-N-(3-methylsulfanylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53106041
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927745
3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778775

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927733) is N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CSc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is QLNLUAKMVLMLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c1-22-12-4-2-3-11(9-12)18-24(20,21)13-5-6-15-14(10-13)17-16(19)7-8-23-15/h2-6,9-10,18H,7-8H2,1H3,(H,17,19).
What are the key properties of N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 380.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).