1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea

C22H19N5O3S — CID 66614044

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N5O3S/c28-22(24-16-17-7-12-21(23-15-17)27-14-4-13-25-27)26-18-8-10-20(11-9-18)31(29,30)19-5-2-1-3-6-19/h1-15H,16H2,(H2,24,26,28)
InChIKeyJWZYLOBTHNPPGQ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea

1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 66614044) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID66614044
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N5O3S/c28-22(24-16-17-7-12-21(23-15-17)27-14-4-13-25-27)26-18-8-10-20(11-9-18)31(29,30)19-5-2-1-3-6-19/h1-15H,16H2,(H2,24,26,28)
InChIKeyJWZYLOBTHNPPGQ-UHFFFAOYSA-N
XLogP3.42
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea (CID 66614044) is 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea is O=C(NCc1ccc(-n2cccn2)nc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is JWZYLOBTHNPPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-22(24-16-17-7-12-21(23-15-17)27-14-4-13-25-27)26-18-8-10-20(11-9-18)31(29,30)19-5-2-1-3-6-19/h1-15H,16H2,(H2,24,26,28).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 433.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 66614044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).