1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C24H22N4O3S — CID 135223155

IUPAC1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCc1ccccc1-c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-6-2-3-7-21(17)22-8-4-5-9-23(22)32(30,31)20-12-10-19(11-13-20)28-24(29)25-14-18-15-26-27-16-18/h2-13,15-16H,14H2,1H3,(H,26,27)(H2,25,28,29)
InChIKeyUQHYBYKKOBZRLM-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.54
Rot. Bonds6

About 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223155) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223155
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCc1ccccc1-c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-6-2-3-7-21(17)22-8-4-5-9-23(22)32(30,31)20-12-10-19(11-13-20)28-24(29)25-14-18-15-26-27-16-18/h2-13,15-16H,14H2,1H3,(H,26,27)(H2,25,28,29)
InChIKeyUQHYBYKKOBZRLM-UHFFFAOYSA-N
XLogP4.54
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222536
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231070
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47252542
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[2-(3-methoxyphenyl)phenyl]sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223135
4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
CID 174214469
2-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736201

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223155) is 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is Cc1ccccc1-c1ccccc1S(=O)(=O)c1ccc(NC(=O)NCc2cn[nH]c2)cc1.
What is the InChIKey of 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is UQHYBYKKOBZRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-17-6-2-3-7-21(17)22-8-4-5-9-23(22)32(30,31)20-12-10-19(11-13-20)28-24(29)25-14-18-15-26-27-16-18/h2-13,15-16H,14H2,1H3,(H,26,27)(H2,25,28,29).
What are the key properties of 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 446.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).