N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide

C16H23NO5S — CID 6600268

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)cc(OC)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO5S/c1-4-6-17(13-5-7-23(19,20)11-13)16(18)12-8-14(21-2)10-15(9-12)22-3/h8-10,13H,4-7,11H2,1-3H3/t13-/m0/s1
InChIKeyCQYMIHQBALAFRQ-ZDUSSCGKSA-N
MW341.43 g/mol
LogP1.74
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide (PubChem CID 6600268) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide
PubChem CID6600268
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)cc(OC)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO5S/c1-4-6-17(13-5-7-23(19,20)11-13)16(18)12-8-14(21-2)10-15(9-12)22-3/h8-10,13H,4-7,11H2,1-3H3/t13-/m0/s1
InChIKeyCQYMIHQBALAFRQ-ZDUSSCGKSA-N
XLogP1.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide (CID 6600268) is N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide is CCCN(C(=O)c1cc(OC)cc(OC)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide?
The InChIKey is CQYMIHQBALAFRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-6-17(13-5-7-23(19,20)11-13)16(18)12-8-14(21-2)10-15(9-12)22-3/h8-10,13H,4-7,11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide has a molecular weight of 341.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-propylbenzamide is sourced from PubChem (CID 6600268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).