(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate

C15H15ClN2O4S — CID 30749513

IUPAC(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)nc2)c1
InChIInChI=1S/C15H15ClN2O4S/c1-2-18-23(20,21)13-5-3-4-12(8-13)15(19)22-10-11-6-7-14(16)17-9-11/h3-9,18H,2,10H2,1H3
InChIKeyJCGKNUHNELHJJU-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.39
Rot. Bonds6

About (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate

(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate (PubChem CID 30749513) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
PubChem CID30749513
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)nc2)c1
InChIInChI=1S/C15H15ClN2O4S/c1-2-18-23(20,21)13-5-3-4-12(8-13)15(19)22-10-11-6-7-14(16)17-9-11/h3-9,18H,2,10H2,1H3
InChIKeyJCGKNUHNELHJJU-UHFFFAOYSA-N
XLogP2.39
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 31048298
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
CID 52559434
methyl 3-[[3-(ethylsulfamoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 55475256
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
(1-butyltetrazol-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30764204
3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
CID 55821713
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30767092
(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30601058
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30137212
(2,6-dichlorophenyl)methyl 3-[(2-amino-2-oxoethyl)sulfamoyl]benzoate
CID 4852083
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate (CID 30749513) is (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)nc2)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate?
The InChIKey is JCGKNUHNELHJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-2-18-23(20,21)13-5-3-4-12(8-13)15(19)22-10-11-6-7-14(16)17-9-11/h3-9,18H,2,10H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate?
(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate has a molecular weight of 354.82 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 30749513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).