1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea

C14H15N3O3S — CID 914364

IUPAC1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3O3S/c1-11-4-6-13(7-5-11)21(19,20)17-14(18)16-10-12-3-2-8-15-9-12/h2-9H,10H2,1H3,(H2,16,17,18)
InChIKeyQMROGBLGCHCUBA-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.58
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea

1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea (PubChem CID 914364) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea
PubChem CID914364
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C14H15N3O3S/c1-11-4-6-13(7-5-11)21(19,20)17-14(18)16-10-12-3-2-8-15-9-12/h2-9H,10H2,1H3,(H2,16,17,18)
InChIKeyQMROGBLGCHCUBA-UHFFFAOYSA-N
XLogP1.58
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea (CID 914364) is 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea is Cc1ccc(S(=O)(=O)NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QMROGBLGCHCUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-11-4-6-13(7-5-11)21(19,20)17-14(18)16-10-12-3-2-8-15-9-12/h2-9H,10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea?
1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea has a molecular weight of 305.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 914364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).