1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea

C24H23N5O3S — CID 166177394

IUPAC1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESN#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCC3CNNC3)cc2)c1
InChIInChI=1S/C24H23N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,18,27-28H,14-16H2,(H2,26,29,30)
InChIKeyNIYBLMBZELZZJH-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea

1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea (PubChem CID 166177394) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
PubChem CID166177394
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESN#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCC3CNNC3)cc2)c1
InChIInChI=1S/C24H23N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,18,27-28H,14-16H2,(H2,26,29,30)
InChIKeyNIYBLMBZELZZJH-UHFFFAOYSA-N
XLogP2.90
TPSA123.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222536
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
2-(3-cyanophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890786
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea
CID 166177338
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea
CID 166177368
1-(4-cyanophenyl)-3-[(3-hydroxycyclobutyl)methyl]urea
CID 66005873
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
CID 135231477
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea (CID 166177394) is 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea is N#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCC3CNNC3)cc2)c1.
What is the InChIKey of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The InChIKey is NIYBLMBZELZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,18,27-28H,14-16H2,(H2,26,29,30).
What are the key properties of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea?
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea has a molecular weight of 461.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea is sourced from PubChem (CID 166177394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).