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

C38H48F2N6O4S7 — CID 158916408

IUPACN-[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
SMILESC.CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2.O=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2)c1cccs1
InChIInChI=1S/C20H22FN3O2S4.C17H22FN3O2S3.CH4/c21-14-6-7-16-15(13-14)19-17(8-12-27-16)29-20(24-19)22-9-2-1-3-10-23-30(25,26)18-5-4-11-28-18;1-26(22,23)20-9-4-2-3-8-19-17-21-16-13-11-12(18)5-6-14(13)24-10-7-15(16)25-17;/h4-7,11,13,23H,1-3,8-10,12H2,(H,22,24);5-6,11,20H,2-4,7-10H2,1H3,(H,19,21);1H4
InChIKeyJHGZAMFNSLKMGL-UHFFFAOYSA-N
MW915.30 g/mol
LogP9.58
Rot. Bonds17

About 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

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 (PubChem CID 158916408) has the molecular formula C38H48F2N6O4S7 and a molecular weight of 915.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158916408
Molecular FormulaC38H48F2N6O4S7
Molecular Weight915.30 g/mol
Exact Mass914.18
IUPAC NameN-[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
SMILESC.CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2.O=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2)c1cccs1
InChIInChI=1S/C20H22FN3O2S4.C17H22FN3O2S3.CH4/c21-14-6-7-16-15(13-14)19-17(8-12-27-16)29-20(24-19)22-9-2-1-3-10-23-30(25,26)18-5-4-11-28-18;1-26(22,23)20-9-4-2-3-8-19-17-21-16-13-11-12(18)5-6-14(13)24-10-7-15(16)25-17;/h4-7,11,13,23H,1-3,8-10,12H2,(H,22,24);5-6,11,20H,2-4,7-10H2,1H3,(H,19,21);1H4
InChIKeyJHGZAMFNSLKMGL-UHFFFAOYSA-N
XLogP9.58
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.30
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
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-dodecylthiophene-2-sulfonamide
CID 19681497
N-pentylthiophene-2-sulfonamide
CID 5150701
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-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine
CID 142023621
13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 90893238
tert-butyl N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]carbamate
CID 87830134
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]thiophene-2-sulfonamide
CID 122161271
N-[3-(4-fluorophenoxy)propyl]thiophene-2-sulfonamide
CID 47474310
N-[2-(2,4-difluorophenyl)ethyl]thiophene-2-sulfonamide
CID 110789033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2.O=S(=O)(NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2)c1cccs1.
What is the InChIKey of 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?
The InChIKey is JHGZAMFNSLKMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S4.C17H22FN3O2S3.CH4/c21-14-6-7-16-15(13-14)19-17(8-12-27-16)29-20(24-19)22-9-2-1-3-10-23-30(25,26)18-5-4-11-28-18;1-26(22,23)20-9-4-2-3-8-19-17-21-16-13-11-12(18)5-6-14(13)24-10-7-15(16)25-17;/h4-7,11,13,23H,1-3,8-10,12H2,(H,22,24);5-6,11,20H,2-4,7-10H2,1H3,(H,19,21);1H4.
What are the key properties of 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?
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 has a molecular weight of 915.30 g/mol, XLogP of 9.58, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158916408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).