2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C13H13F2N5O4S2 — CID 55818493

IUPAC2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C13H13F2N5O4S2/c1-26(23,24)20-13-19-18-12(25-13)17-10(21)4-5-16-11(22)8-3-2-7(14)6-9(8)15/h2-3,6H,4-5H2,1H3,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyXBZVSFCVIHTXKP-UHFFFAOYSA-N
MW405.41 g/mol
LogP0.95
Rot. Bonds7

About 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 55818493) has the molecular formula C13H13F2N5O4S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID55818493
Molecular FormulaC13H13F2N5O4S2
Molecular Weight405.41 g/mol
Exact Mass405.04
IUPAC Name2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C13H13F2N5O4S2/c1-26(23,24)20-13-19-18-12(25-13)17-10(21)4-5-16-11(22)8-3-2-7(14)6-9(8)15/h2-3,6H,4-5H2,1H3,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyXBZVSFCVIHTXKP-UHFFFAOYSA-N
XLogP0.95
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide with MolForge

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Related Compounds

N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 18229970
2,4-difluoro-N-[3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 24597210
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
N-[3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 42185868
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
CID 29370798
5-chloro-2-fluoro-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]benzamide
CID 87008668
2,4-difluoro-N-[2-oxo-2-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 24668133
N-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxopropyl]-2,4-difluorobenzamide
CID 46559091
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 25485702
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
CID 55535820

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 55818493) is 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is CS(=O)(=O)Nc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1.
What is the InChIKey of 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is XBZVSFCVIHTXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O4S2/c1-26(23,24)20-13-19-18-12(25-13)17-10(21)4-5-16-11(22)8-3-2-7(14)6-9(8)15/h2-3,6H,4-5H2,1H3,(H,16,22)(H,19,20)(H,17,18,21).
What are the key properties of 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 405.41 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55818493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).