2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate

C16H19ClN4O5S2 — CID 22027970

IUPAC2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)N2CCOCC2)ns1
InChIInChI=1S/C16H19ClN4O5S2/c1-11-12(17)3-2-4-13(11)28(23,24)20-15-18-14(19-27-15)5-8-26-16(22)21-6-9-25-10-7-21/h2-4H,5-10H2,1H3,(H,18,19,20)
InChIKeyJAYDUCINIAKIKY-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.31
Rot. Bonds6

About 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate

2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate (PubChem CID 22027970) has the molecular formula C16H19ClN4O5S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate
PubChem CID22027970
Molecular FormulaC16H19ClN4O5S2
Molecular Weight446.94 g/mol
Exact Mass446.05
IUPAC Name2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)N2CCOCC2)ns1
InChIInChI=1S/C16H19ClN4O5S2/c1-11-12(17)3-2-4-13(11)28(23,24)20-15-18-14(19-27-15)5-8-26-16(22)21-6-9-25-10-7-21/h2-4H,5-10H2,1H3,(H,18,19,20)
InChIKeyJAYDUCINIAKIKY-UHFFFAOYSA-N
XLogP2.31
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate?
The IUPAC name of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate (CID 22027970) is 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)N2CCOCC2)ns1.
What is the InChIKey of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate?
The InChIKey is JAYDUCINIAKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5S2/c1-11-12(17)3-2-4-13(11)28(23,24)20-15-18-14(19-27-15)5-8-26-16(22)21-6-9-25-10-7-21/h2-4H,5-10H2,1H3,(H,18,19,20).
What are the key properties of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate?
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 22027970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).