(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C18H17ClN2O6S — CID 55642988

IUPAC(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)c1cccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H17ClN2O6S/c19-15-5-4-13(11-16(15)28(24,25)21-6-8-26-9-7-21)18(23)27-14-3-1-2-12(10-14)17(20)22/h1-5,10-11H,6-9H2,(H2,20,22)
InChIKeyVIDFGYPZETTZOF-UHFFFAOYSA-N
MW424.86 g/mol
LogP1.68
Rot. Bonds5

About (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55642988) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55642988
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)c1cccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C18H17ClN2O6S/c19-15-5-4-13(11-16(15)28(24,25)21-6-8-26-9-7-21)18(23)27-14-3-1-2-12(10-14)17(20)22/h1-5,10-11H,6-9H2,(H2,20,22)
InChIKeyVIDFGYPZETTZOF-UHFFFAOYSA-N
XLogP1.68
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
3-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethoxy]benzamide
CID 55680625
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 55642988) is (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is NC(=O)c1cccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VIDFGYPZETTZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c19-15-5-4-13(11-16(15)28(24,25)21-6-8-26-9-7-21)18(23)27-14-3-1-2-12(10-14)17(20)22/h1-5,10-11H,6-9H2,(H2,20,22).
What are the key properties of (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 424.86 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55642988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).