N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide

C21H21F2N3O2S3 — CID 22254102

IUPACN-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O2S3/c22-14-7-8-19(16(23)13-14)31(27,28)25-11-4-3-10-24-21-26-20-15-5-1-2-6-17(15)29-12-9-18(20)30-21/h1-2,5-8,13,25H,3-4,9-12H2,(H,24,26)
InChIKeyNCVFKOHAWUEMDS-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.91
Rot. Bonds8

About N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide

N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide (PubChem CID 22254102) has the molecular formula C21H21F2N3O2S3 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
PubChem CID22254102
Molecular FormulaC21H21F2N3O2S3
Molecular Weight481.62 g/mol
Exact Mass481.08
IUPAC NameN-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O2S3/c22-14-7-8-19(16(23)13-14)31(27,28)25-11-4-3-10-24-21-26-20-15-5-1-2-6-17(15)29-12-9-18(20)30-21/h1-2,5-8,13,25H,3-4,9-12H2,(H,24,26)
InChIKeyNCVFKOHAWUEMDS-UHFFFAOYSA-N
XLogP4.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.91
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
2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
CID 22253968
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]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 89336414
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
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
N-[3-[benzyl(methyl)amino]propyl]-2,4-difluorobenzenesulfonamide
CID 47013259
2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide
CID 163808584
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-[3-(benzimidazol-1-yl)propyl]-2,4-difluorobenzenesulfonamide
CID 51200722

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide (CID 22254102) is N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is NCVFKOHAWUEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S3/c22-14-7-8-19(16(23)13-14)31(27,28)25-11-4-3-10-24-21-26-20-15-5-1-2-6-17(15)29-12-9-18(20)30-21/h1-2,5-8,13,25H,3-4,9-12H2,(H,24,26).
What are the key properties of N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide?
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22254102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).