1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C16H18N4O3S — CID 56929243

IUPAC1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C16H18N4O3S/c21-16(18-12-13-3-1-8-17-11-13)19-14-4-6-15(7-5-14)24(22,23)20-9-2-10-20/h1,3-8,11H,2,9-10,12H2,(H2,18,19,21)
InChIKeyCPKDAOINIZWVTL-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.80
Rot. Bonds5

About 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929243) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929243
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C16H18N4O3S/c21-16(18-12-13-3-1-8-17-11-13)19-14-4-6-15(7-5-14)24(22,23)20-9-2-10-20/h1,3-8,11H,2,9-10,12H2,(H2,18,19,21)
InChIKeyCPKDAOINIZWVTL-UHFFFAOYSA-N
XLogP1.80
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929243) is 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC2)cc1.
What is the InChIKey of 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is CPKDAOINIZWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(18-12-13-3-1-8-17-11-13)19-14-4-6-15(7-5-14)24(22,23)20-9-2-10-20/h1,3-8,11H,2,9-10,12H2,(H2,18,19,21).
What are the key properties of 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 346.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).