3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide

C17H16F2N2O3S3 — CID 3869165

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F2N2O3S3/c18-16(19)24-13-8-6-12(7-9-13)21-27(22,23)11-3-10-25-17-20-14-4-1-2-5-15(14)26-17/h1-2,4-9,16,21H,3,10-11H2
InChIKeyJCXMNDAWXVHSRN-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.82
Rot. Bonds9

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide (PubChem CID 3869165) has the molecular formula C17H16F2N2O3S3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
PubChem CID3869165
Molecular FormulaC17H16F2N2O3S3
Molecular Weight430.52 g/mol
Exact Mass430.03
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16F2N2O3S3/c18-16(19)24-13-8-6-12(7-9-13)21-27(22,23)11-3-10-25-17-20-14-4-1-2-5-15(14)26-17/h1-2,4-9,16,21H,3,10-11H2
InChIKeyJCXMNDAWXVHSRN-UHFFFAOYSA-N
XLogP4.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
CID 3760343
4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 18002984
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
CID 8830518
3-[[4-(difluoromethoxy)phenyl]sulfamoyl]propanoic acid
CID 43145893
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
CID 91005106
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide (CID 3869165) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide is O=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The InChIKey is JCXMNDAWXVHSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S3/c18-16(19)24-13-8-6-12(7-9-13)21-27(22,23)11-3-10-25-17-20-14-4-1-2-5-15(14)26-17/h1-2,4-9,16,21H,3,10-11H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide has a molecular weight of 430.52 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 3869165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).