1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H16ClN3O3S — CID 66610717

IUPAC1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-15-3-7-17(8-4-15)27(25,26)18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyADNUQHYUEBTALD-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610717) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610717
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-15-3-7-17(8-4-15)27(25,26)18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyADNUQHYUEBTALD-UHFFFAOYSA-N
XLogP3.89
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610717) is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ADNUQHYUEBTALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-15-3-7-17(8-4-15)27(25,26)18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24).
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 401.88 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).