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

C22H24FN3O2S3 — CID 22254097

IUPACN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccccc1F
InChIInChI=1S/C22H24FN3O2S3/c23-17-9-3-5-11-20(17)31(27,28)25-14-7-1-6-13-24-22-26-21-16-8-2-4-10-18(16)29-15-12-19(21)30-22/h2-5,8-11,25H,1,6-7,12-15H2,(H,24,26)
InChIKeyIKTLRKXLQPABPG-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.16
Rot. Bonds9

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

N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide (PubChem CID 22254097) has the molecular formula C22H24FN3O2S3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide
PubChem CID22254097
Molecular FormulaC22H24FN3O2S3
Molecular Weight477.65 g/mol
Exact Mass477.10
IUPAC NameN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccccc1F
InChIInChI=1S/C22H24FN3O2S3/c23-17-9-3-5-11-20(17)31(27,28)25-14-7-1-6-13-24-22-26-21-16-8-2-4-10-18(16)29-15-12-19(21)30-22/h2-5,8-11,25H,1,6-7,12-15H2,(H,24,26)
InChIKeyIKTLRKXLQPABPG-UHFFFAOYSA-N
XLogP5.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.16
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-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
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
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-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
2-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 74225171
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-cyclopropylpropyl)-2-fluorobenzenesulfonamide
CID 115638756
N-[3-(cyclohexylamino)propyl]-2-fluorobenzenesulfonamide
CID 2093654
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-fluorobenzenesulfonamide
CID 60539994

Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide (CID 22254097) is N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccccc1-2)c1ccccc1F.
What is the InChIKey of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide?
The InChIKey is IKTLRKXLQPABPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S3/c23-17-9-3-5-11-20(17)31(27,28)25-14-7-1-6-13-24-22-26-21-16-8-2-4-10-18(16)29-15-12-19(21)30-22/h2-5,8-11,25H,1,6-7,12-15H2,(H,24,26).
What are the key properties of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide?
N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide has a molecular weight of 477.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 22254097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).