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

C19H16ClN3O3S — CID 135222563

IUPAC1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-15-2-1-3-18(12-15)27(25,26)17-6-4-16(5-7-17)23-19(24)22-13-14-8-10-21-11-9-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyHPIGZJIUNWHDRI-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.89
Rot. Bonds5

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

1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222563) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222563
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-15-2-1-3-18(12-15)27(25,26)17-6-4-16(5-7-17)23-19(24)22-13-14-8-10-21-11-9-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyHPIGZJIUNWHDRI-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-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222563) is 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is HPIGZJIUNWHDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-15-2-1-3-18(12-15)27(25,26)17-6-4-16(5-7-17)23-19(24)22-13-14-8-10-21-11-9-14/h1-12H,13H2,(H2,22,23,24).
What are the key properties of 1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-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-(3-chlorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).