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

C19H20N2O3S2 — CID 20927745

IUPAC4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)NC3CCCc4ccccc43)cc2N1
InChIInChI=1S/C19H20N2O3S2/c22-19-10-11-25-18-9-8-14(12-17(18)20-19)26(23,24)21-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,21H,3,5,7,10-11H2,(H,20,22)
InChIKeyBLQIGWJOZXKFSA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.48
Rot. Bonds3

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

4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927745) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927745
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)NC3CCCc4ccccc43)cc2N1
InChIInChI=1S/C19H20N2O3S2/c22-19-10-11-25-18-9-8-14(12-17(18)20-19)26(23,24)21-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,21H,3,5,7,10-11H2,(H,20,22)
InChIKeyBLQIGWJOZXKFSA-UHFFFAOYSA-N
XLogP3.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-indole-5-sulfonamide
CID 20921810
2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777909
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 100731713
3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43916531
3-bromo-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 30325571
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927733
4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43876005

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927745) is 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1CCSc2ccc(S(=O)(=O)NC3CCCc4ccccc43)cc2N1.
What is the InChIKey of 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is BLQIGWJOZXKFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c22-19-10-11-25-18-9-8-14(12-17(18)20-19)26(23,24)21-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,21H,3,5,7,10-11H2,(H,20,22).
What are the key properties of 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 388.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).