3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate

C18H21NO6S2 — CID 55821713

IUPAC3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H21NO6S2/c1-2-19-27(23,24)17-11-6-8-15(14-17)18(20)25-12-7-13-26(21,22)16-9-4-3-5-10-16/h3-6,8-11,14,19H,2,7,12-13H2,1H3
InChIKeyCQIGRZSZNJLXRU-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.01
Rot. Bonds9

About 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate

3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate (PubChem CID 55821713) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
PubChem CID55821713
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H21NO6S2/c1-2-19-27(23,24)17-11-6-8-15(14-17)18(20)25-12-7-13-26(21,22)16-9-4-3-5-10-16/h3-6,8-11,14,19H,2,7,12-13H2,1H3
InChIKeyCQIGRZSZNJLXRU-UHFFFAOYSA-N
XLogP2.01
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxo-1-phenylethyl) 3-(ethylsulfamoyl)benzoate
CID 43023400
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 55312971
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
(1-butyltetrazol-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30764204
heptyl 3-chlorosulfonylbenzoate
CID 65374308
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
CID 30749513
methyl 3-[[3-(ethylsulfamoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 55475256
dodecyl 3-sulfamoylbenzoate
CID 57216303

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate?
The IUPAC name of 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate (CID 55821713) is 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCCCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate?
The InChIKey is CQIGRZSZNJLXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-2-19-27(23,24)17-11-6-8-15(14-17)18(20)25-12-7-13-26(21,22)16-9-4-3-5-10-16/h3-6,8-11,14,19H,2,7,12-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate?
3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate has a molecular weight of 411.50 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 55821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).