2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide

C24H29ClN2O6S2 — CID 4964369

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H29ClN2O6S2/c1-2-27(18-7-4-3-5-8-18)35(31,32)21-10-11-23(25)22(15-21)24(28)26(16-20-9-6-13-33-20)19-12-14-34(29,30)17-19/h3-5,7-8,10-11,15,19-20H,2,6,9,12-14,16-17H2,1H3
InChIKeyPDGVQNKYYZNZMG-UHFFFAOYSA-N
MW541.09 g/mol
LogP3.36
Rot. Bonds8

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4964369) has the molecular formula C24H29ClN2O6S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4964369
Molecular FormulaC24H29ClN2O6S2
Molecular Weight541.09 g/mol
Exact Mass540.12
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H29ClN2O6S2/c1-2-27(18-7-4-3-5-8-18)35(31,32)21-10-11-23(25)22(15-21)24(28)26(16-20-9-6-13-33-20)19-12-14-34(29,30)17-19/h3-5,7-8,10-11,15,19-20H,2,6,9,12-14,16-17H2,1H3
InChIKeyPDGVQNKYYZNZMG-UHFFFAOYSA-N
XLogP3.36
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide (CID 4964369) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is PDGVQNKYYZNZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S2/c1-2-27(18-7-4-3-5-8-18)35(31,32)21-10-11-23(25)22(15-21)24(28)26(16-20-9-6-13-33-20)19-12-14-34(29,30)17-19/h3-5,7-8,10-11,15,19-20H,2,6,9,12-14,16-17H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 541.09 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-[ethyl(phenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4964369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).