N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide

C18H19FN4O2S2 — CID 70939895

IUPACN-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H19FN4O2S2/c1-12(2)27(24,25)23-16-9-3-13(4-10-16)11-20-18-22-21-17(26-18)14-5-7-15(19)8-6-14/h3-10,12,23H,11H2,1-2H3,(H,20,22)
InChIKeyQJWBDYNYSZUHIP-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.11
Rot. Bonds7

About N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide

N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 70939895) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide
PubChem CID70939895
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC NameN-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H19FN4O2S2/c1-12(2)27(24,25)23-16-9-3-13(4-10-16)11-20-18-22-21-17(26-18)14-5-7-15(19)8-6-14/h3-10,12,23H,11H2,1-2H3,(H,20,22)
InChIKeyQJWBDYNYSZUHIP-UHFFFAOYSA-N
XLogP4.11
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
CID 59549747
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939016
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64913971
N-[4-[(4-propan-2-ylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939276
N-[4-[[4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939828
5-(4-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 61037154
N-[(4-methylphenyl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 25473399
N-(4-fluorophenyl)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 156770995
N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939476
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
N-[4-[(4-fluorophenyl)methylamino]phenyl]ethanesulfonamide
CID 60932275

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide (CID 70939895) is N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(CNc2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is QJWBDYNYSZUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-12(2)27(24,25)23-16-9-3-13(4-10-16)11-20-18-22-21-17(26-18)14-5-7-15(19)8-6-14/h3-10,12,23H,11H2,1-2H3,(H,20,22).
What are the key properties of N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide?
N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 406.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 70939895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).