4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide

C14H17ClN2O3S — CID 107034008

IUPAC4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-2-16-13(18)12-8-20-6-5-17(12)14(19)10-7-9(21)3-4-11(10)15/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyNCAVTZHSGVQFRL-UHFFFAOYSA-N
MW328.82 g/mol
LogP1.61
Rot. Bonds3

About 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide

4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide (PubChem CID 107034008) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide
PubChem CID107034008
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H17ClN2O3S/c1-2-16-13(18)12-8-20-6-5-17(12)14(19)10-7-9(21)3-4-11(10)15/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyNCAVTZHSGVQFRL-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dichloropyridine-4-carbonyl)-N-ethylmorpholine-3-carboxamide
CID 114918798
N-ethyl-4-(4-sulfanylthiophene-2-carbonyl)morpholine-3-carboxamide
CID 107034016
4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 107034027
4-(3-bromo-2-methylbenzoyl)-N-ethylmorpholine-3-carboxamide
CID 83098499
4-[3-(chloromethyl)benzoyl]-N-ethylmorpholine-3-carboxamide
CID 83098794
N-ethyl-4-(3-iodobenzoyl)morpholine-3-carboxamide
CID 83100853
4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-N-ethylmorpholine-3-carboxamide
CID 83098826
4-(3-bromo-5-methylbenzoyl)-N-ethylmorpholine-3-carboxamide
CID 104852955
4-(3-amino-4-fluorobenzoyl)-N-ethylmorpholine-3-carboxamide
CID 83099381
4-(3-bromo-4-fluorobenzoyl)-N-ethylmorpholine-3-carboxamide
CID 107953173
3-N-ethylmorpholine-3,4-dicarboxamide
CID 83106248
4-[2-(aminomethyl)pyridine-4-carbonyl]-N-ethylmorpholine-3-carboxamide
CID 83098199

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide (CID 107034008) is 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide is CCNC(=O)C1COCCN1C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide?
The InChIKey is NCAVTZHSGVQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-16-13(18)12-8-20-6-5-17(12)14(19)10-7-9(21)3-4-11(10)15/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide?
4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide has a molecular weight of 328.82 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-sulfanylbenzoyl)-N-ethylmorpholine-3-carboxamide is sourced from PubChem (CID 107034008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).