1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C17H16N4O3S — CID 135223385

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3S/c22-17(18-10-13-11-19-20-12-13)21-14-6-8-16(9-7-14)25(23,24)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22)
InChIKeyLVNBMTBXTMDFOT-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223385) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223385
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3S/c22-17(18-10-13-11-19-20-12-13)21-14-6-8-16(9-7-14)25(23,24)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22)
InChIKeyLVNBMTBXTMDFOT-UHFFFAOYSA-N
XLogP2.56
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223385) is 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is LVNBMTBXTMDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-17(18-10-13-11-19-20-12-13)21-14-6-8-16(9-7-14)25(23,24)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 356.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).