4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide

C15H16N2O4S3 — CID 8823595

IUPAC4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C15H16N2O4S3/c16-23(18,19)12-6-8-13(9-7-12)24(20,21)17-10-3-11-22-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11H2,(H2,16,18,19)
InChIKeyDOZKVAQBVBPBQN-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.03
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide

4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide (PubChem CID 8823595) has the molecular formula C15H16N2O4S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide
PubChem CID8823595
Molecular FormulaC15H16N2O4S3
Molecular Weight384.50 g/mol
Exact Mass384.03
IUPAC Name4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C15H16N2O4S3/c16-23(18,19)12-6-8-13(9-7-12)24(20,21)17-10-3-11-22-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11H2,(H2,16,18,19)
InChIKeyDOZKVAQBVBPBQN-UHFFFAOYSA-N
XLogP2.03
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 9167394
4-(2,6-dichlorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112769096
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-5-methylaniline
CID 61105637
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
3-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)-4-methylaniline
CID 61106378
2-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)benzonitrile
CID 110713083
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710
4-(2-chloroethylsulfonyl)-2,3-dihydro-1,4-benzothiazine
CID 107650869
4-[2-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 112808751
4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71971944
4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
CID 26529063
4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 110713059

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide (CID 8823595) is 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCSc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide?
The InChIKey is DOZKVAQBVBPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S3/c16-23(18,19)12-6-8-13(9-7-12)24(20,21)17-10-3-11-22-15-5-2-1-4-14(15)17/h1-2,4-9H,3,10-11H2,(H2,16,18,19).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide?
4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 8823595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).