N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide

C18H16F2N4O3S2 — CID 130431461

IUPACN-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N4O3S2/c1-11-17(28-24-23-11)18(25)21-9-12-2-4-13(5-3-12)10-22-29(26,27)14-6-7-15(19)16(20)8-14/h2-8,22H,9-10H2,1H3,(H,21,25)
InChIKeyLOOCLEXNNUYQIM-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.53
Rot. Bonds7

About N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide

N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 130431461) has the molecular formula C18H16F2N4O3S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID130431461
Molecular FormulaC18H16F2N4O3S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC NameN-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N4O3S2/c1-11-17(28-24-23-11)18(25)21-9-12-2-4-13(5-3-12)10-22-29(26,27)14-6-7-15(19)16(20)8-14/h2-8,22H,9-10H2,1H3,(H,21,25)
InChIKeyLOOCLEXNNUYQIM-UHFFFAOYSA-N
XLogP2.53
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide (CID 130431461) is N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is LOOCLEXNNUYQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S2/c1-11-17(28-24-23-11)18(25)21-9-12-2-4-13(5-3-12)10-22-29(26,27)14-6-7-15(19)16(20)8-14/h2-8,22H,9-10H2,1H3,(H,21,25).
What are the key properties of N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide?
N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 130431461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).