2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide

C23H25Cl2N3O2S3 — CID 22253968

IUPAC2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H25Cl2N3O2S3/c24-17-9-7-10-18(25)22(17)33(29,30)27-14-6-2-1-5-13-26-23-28-21-16-8-3-4-11-19(16)31-15-12-20(21)32-23/h3-4,7-11,27H,1-2,5-6,12-15H2,(H,26,28)
InChIKeyKOYCPYKJMGMDGT-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.72
Rot. Bonds10

About 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide

2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide (PubChem CID 22253968) has the molecular formula C23H25Cl2N3O2S3 and a molecular weight of 542.58 g/mol. Its IUPAC name is 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
PubChem CID22253968
Molecular FormulaC23H25Cl2N3O2S3
Molecular Weight542.58 g/mol
Exact Mass541.05
IUPAC Name2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H25Cl2N3O2S3/c24-17-9-7-10-18(25)22(17)33(29,30)27-14-6-2-1-5-13-26-23-28-21-16-8-3-4-11-19(16)31-15-12-20(21)32-23/h3-4,7-11,27H,1-2,5-6,12-15H2,(H,26,28)
InChIKeyKOYCPYKJMGMDGT-UHFFFAOYSA-N
XLogP6.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide
CID 22254097
N-[3-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)propyl]methanesulfonamide
CID 54132340
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 89336414
1-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-6-fluoro-2-methylcyclohexa-2,4-diene-1-sulfonamide
CID 154339536
N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide;N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]thiophene-2-sulfonamide;methane
CID 158916408
2-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole;ethane
CID 91079115
2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole
CID 139763464
N-[(2R,5S)-5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)-2-methylheptyl]quinoline-8-sulfonamide
CID 89357625
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide (CID 22253968) is 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide is O=S(=O)(NCCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide?
The InChIKey is KOYCPYKJMGMDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S3/c24-17-9-7-10-18(25)22(17)33(29,30)27-14-6-2-1-5-13-26-23-28-21-16-8-3-4-11-19(16)31-15-12-20(21)32-23/h3-4,7-11,27H,1-2,5-6,12-15H2,(H,26,28).
What are the key properties of 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide?
2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide has a molecular weight of 542.58 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide is sourced from PubChem (CID 22253968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).