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

C18H19N5O3S — CID 135224500

IUPAC1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H19N5O3S/c24-18(19-10-15-11-20-21-12-15)22-16-6-8-17(9-7-16)23-27(25,26)13-14-4-2-1-3-5-14/h1-9,11-12,23H,10,13H2,(H,20,21)(H2,19,22,24)
InChIKeyLBKHWIGFBMERTE-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.67
Rot. Bonds7

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

1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135224500) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135224500
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H19N5O3S/c24-18(19-10-15-11-20-21-12-15)22-16-6-8-17(9-7-16)23-27(25,26)13-14-4-2-1-3-5-14/h1-9,11-12,23H,10,13H2,(H,20,21)(H2,19,22,24)
InChIKeyLBKHWIGFBMERTE-UHFFFAOYSA-N
XLogP2.67
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135224500) is 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is LBKHWIGFBMERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-18(19-10-15-11-20-21-12-15)22-16-6-8-17(9-7-16)23-27(25,26)13-14-4-2-1-3-5-14/h1-9,11-12,23H,10,13H2,(H,20,21)(H2,19,22,24).
What are the key properties of 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 385.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylsulfonylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135224500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).