3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H26N2O5S2 — CID 91903798

IUPAC3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S2/c21-18(19-16-10-13-26(22,23)14-16)7-6-15-8-11-20(12-9-15)27(24,25)17-4-2-1-3-5-17/h1-5,15-16H,6-14H2,(H,19,21)
InChIKeyYGDQAFPCPNGDHY-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.17
Rot. Bonds6

About 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 91903798) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID91903798
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S2/c21-18(19-16-10-13-26(22,23)14-16)7-6-15-8-11-20(12-9-15)27(24,25)17-4-2-1-3-5-17/h1-5,15-16H,6-14H2,(H,19,21)
InChIKeyYGDQAFPCPNGDHY-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 91903798) is 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is YGDQAFPCPNGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c21-18(19-16-10-13-26(22,23)14-16)7-6-15-8-11-20(12-9-15)27(24,25)17-4-2-1-3-5-17/h1-5,15-16H,6-14H2,(H,19,21).
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 414.55 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-4-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 91903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).