1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C25H28ClN5O3S — CID 56929066

IUPAC1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C25H28ClN5O3S/c1-19(21-4-6-22(26)7-5-21)30-13-15-31(16-14-30)35(33,34)24-10-8-23(9-11-24)29-25(32)28-18-20-3-2-12-27-17-20/h2-12,17,19H,13-16,18H2,1H3,(H2,28,29,32)
InChIKeyMJRHVKYFFKGZJN-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929066) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929066
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC Name1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C25H28ClN5O3S/c1-19(21-4-6-22(26)7-5-21)30-13-15-31(16-14-30)35(33,34)24-10-8-23(9-11-24)29-25(32)28-18-20-3-2-12-27-17-20/h2-12,17,19H,13-16,18H2,1H3,(H2,28,29,32)
InChIKeyMJRHVKYFFKGZJN-UHFFFAOYSA-N
XLogP4.12
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 139459811
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614096
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929066) is 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CC(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MJRHVKYFFKGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-19(21-4-6-22(26)7-5-21)30-13-15-31(16-14-30)35(33,34)24-10-8-23(9-11-24)29-25(32)28-18-20-3-2-12-27-17-20/h2-12,17,19H,13-16,18H2,1H3,(H2,28,29,32).
What are the key properties of 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 514.05 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).