4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide

C16H18F2N4O2S2 — CID 130448617

IUPAC4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nsc(N4CCCCC4)n3)C2(F)F)cc1
InChIInChI=1S/C16H18F2N4O2S2/c17-16(18)12(10-4-6-11(7-5-10)26(19,23)24)13(16)14-20-15(25-21-14)22-8-2-1-3-9-22/h4-7,12-13H,1-3,8-9H2,(H2,19,23,24)/t12-,13+/m1/s1
InChIKeyIUJVIFDLRZZBRM-OLZOCXBDSA-N
MW400.48 g/mol
LogP2.69
Rot. Bonds4

About 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide

4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide (PubChem CID 130448617) has the molecular formula C16H18F2N4O2S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide
PubChem CID130448617
Molecular FormulaC16H18F2N4O2S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nsc(N4CCCCC4)n3)C2(F)F)cc1
InChIInChI=1S/C16H18F2N4O2S2/c17-16(18)12(10-4-6-11(7-5-10)26(19,23)24)13(16)14-20-15(25-21-14)22-8-2-1-3-9-22/h4-7,12-13H,1-3,8-9H2,(H2,19,23,24)/t12-,13+/m1/s1
InChIKeyIUJVIFDLRZZBRM-OLZOCXBDSA-N
XLogP2.69
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(Benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
3-[(4-Methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 3290922
5-[4-(Benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3495664
5-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3514187
5-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4221295
5-[4-(4-Tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 4367517
5-[4-(4-Fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4598508
3-[(4-Fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
CID 4663556
3-[(4-Methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 5139444
3-[(4-Fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 5213794
3-[(4-Fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 24989016
5-(4-Butylsulfonylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 42774233

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide (CID 130448617) is 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc([C@@H]2[C@@H](c3nsc(N4CCCCC4)n3)C2(F)F)cc1.
What is the InChIKey of 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide?
The InChIKey is IUJVIFDLRZZBRM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18F2N4O2S2/c17-16(18)12(10-4-6-11(7-5-10)26(19,23)24)13(16)14-20-15(25-21-14)22-8-2-1-3-9-22/h4-7,12-13H,1-3,8-9H2,(H2,19,23,24)/t12-,13+/m1/s1.
What are the key properties of 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide?
4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2,2-difluoro-3-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).