N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide

C18H16ClFN4O4S2 — CID 17192254

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H16ClFN4O4S2/c19-12-1-5-14(6-2-12)28-11-17-23-24-18(29-17)22-16(25)9-10-21-30(26,27)15-7-3-13(20)4-8-15/h1-8,21H,9-11H2,(H,22,24,25)
InChIKeySBEIQJWFAOUFMG-UHFFFAOYSA-N
MW470.94 g/mol
LogP3.22
Rot. Bonds9

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide (PubChem CID 17192254) has the molecular formula C18H16ClFN4O4S2 and a molecular weight of 470.94 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
PubChem CID17192254
Molecular FormulaC18H16ClFN4O4S2
Molecular Weight470.94 g/mol
Exact Mass470.03
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H16ClFN4O4S2/c19-12-1-5-14(6-2-12)28-11-17-23-24-18(29-17)22-16(25)9-10-21-30(26,27)15-7-3-13(20)4-8-15/h1-8,21H,9-11H2,(H,22,24,25)
InChIKeySBEIQJWFAOUFMG-UHFFFAOYSA-N
XLogP3.22
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 3192888
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CID 2163014
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CID 4801987
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CID 2002726
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CID 3751659
CID 3751659
CID 4462456
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CID 36476751
CID 36476751
CID 2228924
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CID 3605298
CID 3605298
CID 4588782
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CID 17154187
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CID 17192485
CID 17192485

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide (CID 17192254) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide is O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is SBEIQJWFAOUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O4S2/c19-12-1-5-14(6-2-12)28-11-17-23-24-18(29-17)22-16(25)9-10-21-30(26,27)15-7-3-13(20)4-8-15/h1-8,21H,9-11H2,(H,22,24,25).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 470.94 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).