1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea

C18H29N3O4S — CID 50822654

IUPAC1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-25-15-5-11-19-18(22)20-12-8-16-9-13-21(14-10-16)26(23,24)17-6-3-2-4-7-17/h2-4,6-7,16H,5,8-15H2,1H3,(H2,19,20,22)
InChIKeyDNMWHOZFAHHVST-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.81
Rot. Bonds9

About 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea (PubChem CID 50822654) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea
PubChem CID50822654
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-25-15-5-11-19-18(22)20-12-8-16-9-13-21(14-10-16)26(23,24)17-6-3-2-4-7-17/h2-4,6-7,16H,5,8-15H2,1H3,(H2,19,20,22)
InChIKeyDNMWHOZFAHHVST-UHFFFAOYSA-N
XLogP1.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea (CID 50822654) is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea?
The InChIKey is DNMWHOZFAHHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-25-15-5-11-19-18(22)20-12-8-16-9-13-21(14-10-16)26(23,24)17-6-3-2-4-7-17/h2-4,6-7,16H,5,8-15H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea?
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea has a molecular weight of 383.51 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 50822654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).