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

C19H19ClN4O4S2 — CID 17154187

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN4O4S2/c1-13-2-8-16(9-3-13)30(26,27)21-11-10-17(25)22-19-24-23-18(29-19)12-28-15-6-4-14(20)5-7-15/h2-9,21H,10-12H2,1H3,(H,22,24,25)
InChIKeyBAXYBSHOVIJEFB-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.39
Rot. Bonds9

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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 17154187) has the molecular formula C19H19ClN4O4S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID17154187
Molecular FormulaC19H19ClN4O4S2
Molecular Weight466.97 g/mol
Exact Mass466.05
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN4O4S2/c1-13-2-8-16(9-3-13)30(26,27)21-11-10-17(25)22-19-24-23-18(29-19)12-28-15-6-4-14(20)5-7-15/h2-9,21H,10-12H2,1H3,(H,22,24,25)
InChIKeyBAXYBSHOVIJEFB-UHFFFAOYSA-N
XLogP3.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 17154187) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is BAXYBSHOVIJEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S2/c1-13-2-8-16(9-3-13)30(26,27)21-11-10-17(25)22-19-24-23-18(29-19)12-28-15-6-4-14(20)5-7-15/h2-9,21H,10-12H2,1H3,(H,22,24,25).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 466.97 g/mol, XLogP of 3.39, 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-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17154187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).