2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile

C15H13N3O4S2 — CID 44601984

IUPAC2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCNS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H13N3O4S2/c16-11-12-5-1-3-7-14(12)24(21,22)18-10-9-17-23(19,20)15-8-4-2-6-13(15)18/h1-8,17H,9-10H2
InChIKeyCRMANPYNSZMLOO-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.05
Rot. Bonds2

About 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile

2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile (PubChem CID 44601984) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile
PubChem CID44601984
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCNS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H13N3O4S2/c16-11-12-5-1-3-7-14(12)24(21,22)18-10-9-17-23(19,20)15-8-4-2-6-13(15)18/h1-8,17H,9-10H2
InChIKeyCRMANPYNSZMLOO-UHFFFAOYSA-N
XLogP1.05
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile with MolForge

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Related Compounds

N-benzyl-2-(prop-2-enylamino)benzenesulfonamide
CID 44601981
2-(4-Phenylpiperazin-1-yl)sulfonylbenzonitrile
CID 697870
CID 134791956
CID 134791956
CID 134792210
CID 134792210
CID 134793301
CID 134793301
CID 134793353
CID 134793353
CID 134793613
CID 134793613
CID 134794553
CID 134794553
(3E)-3-benzylidene-2-phenyl-4,5-dihydro-1lambda6,2,5-benzothiadiazepine 1,1-dioxide
CID 168352744
3-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-4H-1lambda6,2,5-benzothiadiazepine 1,1-dioxide
CID 168352745
10,11-Dihydrodibenzo[b,f][1,4]thiazepine-7-sulfonamide
CID 169502434
2-cyano-N-ethyl-N-(4-fluorophenyl)benzenesulfonamide
CID 17410581

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile (CID 44601984) is 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCNS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile?
The InChIKey is CRMANPYNSZMLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c16-11-12-5-1-3-7-14(12)24(21,22)18-10-9-17-23(19,20)15-8-4-2-6-13(15)18/h1-8,17H,9-10H2.
What are the key properties of 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile?
2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-5-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 44601984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).