1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

C17H16F2N2O2S3 — CID 71843124

IUPAC1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C17H16F2N2O2S3/c1-2-5-24-17-20-15-4-3-14(9-16(15)25-17)21-26(22,23)10-11-6-12(18)8-13(19)7-11/h3-4,6-9,21H,2,5,10H2,1H3
InChIKeyBTHLUHSBWHPDRT-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.02
Rot. Bonds7

About 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide

1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (PubChem CID 71843124) has the molecular formula C17H16F2N2O2S3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
PubChem CID71843124
Molecular FormulaC17H16F2N2O2S3
Molecular Weight414.52 g/mol
Exact Mass414.03
IUPAC Name1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCCCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1
InChIInChI=1S/C17H16F2N2O2S3/c1-2-5-24-17-20-15-4-3-14(9-16(15)25-17)21-26(22,23)10-11-6-12(18)8-13(19)7-11/h3-4,6-9,21H,2,5,10H2,1H3
InChIKeyBTHLUHSBWHPDRT-UHFFFAOYSA-N
XLogP5.02
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839680
N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
3,5-difluoro-N-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839950
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
CID 79585484
4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 18002984
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The IUPAC name of 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide (CID 71843124) is 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is CCCSc1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
The InChIKey is BTHLUHSBWHPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S3/c1-2-5-24-17-20-15-4-3-14(9-16(15)25-17)21-26(22,23)10-11-6-12(18)8-13(19)7-11/h3-4,6-9,21H,2,5,10H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide?
1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide has a molecular weight of 414.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide is sourced from PubChem (CID 71843124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).