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

C19H24N4O3S — CID 66610338

IUPAC1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H24N4O3S/c24-19(21-15-16-6-5-11-20-14-16)22-17-7-9-18(10-8-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H2,21,22,24)
InChIKeyPSEXTTWHBDEPCP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.97
Rot. Bonds5

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

1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610338) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610338
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H24N4O3S/c24-19(21-15-16-6-5-11-20-14-16)22-17-7-9-18(10-8-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H2,21,22,24)
InChIKeyPSEXTTWHBDEPCP-UHFFFAOYSA-N
XLogP2.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610338) is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is PSEXTTWHBDEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-19(21-15-16-6-5-11-20-14-16)22-17-7-9-18(10-8-17)27(25,26)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H2,21,22,24).
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 388.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).