1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea

C20H19N3O3S — CID 71655770

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C20H19N3O3S/c1-15(16-6-5-13-21-14-16)22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-3-2-4-8-18/h2-15H,1H3,(H2,22,23,24)
InChIKeyOKZNTGUCODTXJS-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea

1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea (PubChem CID 71655770) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
PubChem CID71655770
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C20H19N3O3S/c1-15(16-6-5-13-21-14-16)22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-3-2-4-8-18/h2-15H,1H3,(H2,22,23,24)
InChIKeyOKZNTGUCODTXJS-UHFFFAOYSA-N
XLogP3.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea (CID 71655770) is 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccnc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea?
The InChIKey is OKZNTGUCODTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-15(16-6-5-13-21-14-16)22-20(24)23-17-9-11-19(12-10-17)27(25,26)18-7-3-2-4-8-18/h2-15H,1H3,(H2,22,23,24).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea?
1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea has a molecular weight of 381.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 71655770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).