2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C20H29N3O6S3 — CID 24980415

IUPAC2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O6S3/c1-4-10-23(15-9-11-31(25,26)14-15)19(24)13-30-20-21-17-12-16(7-8-18(17)29-20)32(27,28)22(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
InChIKeyPPRNCXYRSGDYQV-UHFFFAOYSA-N
MW503.67 g/mol
LogP2.38
Rot. Bonds10

About 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 24980415) has the molecular formula C20H29N3O6S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID24980415
Molecular FormulaC20H29N3O6S3
Molecular Weight503.67 g/mol
Exact Mass503.12
IUPAC Name2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O6S3/c1-4-10-23(15-9-11-31(25,26)14-15)19(24)13-30-20-21-17-12-16(7-8-18(17)29-20)32(27,28)22(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
InChIKeyPPRNCXYRSGDYQV-UHFFFAOYSA-N
XLogP2.38
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 24980415) is 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is PPRNCXYRSGDYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S3/c1-4-10-23(15-9-11-31(25,26)14-15)19(24)13-30-20-21-17-12-16(7-8-18(17)29-20)32(27,28)22(5-2)6-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 503.67 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 24980415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).