1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H19N5O3S — CID 66610794

IUPAC1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1ncc2c(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)cccc21
InChIInChI=1S/C21H19N5O3S/c1-26-19-5-2-6-20(18(19)14-24-26)30(28,29)17-9-7-16(8-10-17)25-21(27)23-13-15-4-3-11-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27)
InChIKeyDTMVJEXUNSQACW-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610794) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610794
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1ncc2c(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)cccc21
InChIInChI=1S/C21H19N5O3S/c1-26-19-5-2-6-20(18(19)14-24-26)30(28,29)17-9-7-16(8-10-17)25-21(27)23-13-15-4-3-11-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27)
InChIKeyDTMVJEXUNSQACW-UHFFFAOYSA-N
XLogP3.12
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 15980171
2-Amino-pyrazolopyridine, 19
CID 25093256
1-[4-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 141763982
9-Methyl-5-(3-pyrazol-1-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258795
(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70979162
(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70979861
N-[[5-(1-ethylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71726498
(E)-N-[4-(1-methylindazol-6-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 90407368
(E)-N-[4-(1H-indol-4-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 90407431
(E)-N-[4-(1-methylindazol-7-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 90407635

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610794) is 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cn1ncc2c(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)cccc21.
What is the InChIKey of 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DTMVJEXUNSQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-26-19-5-2-6-20(18(19)14-24-26)30(28,29)17-9-7-16(8-10-17)25-21(27)23-13-15-4-3-11-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27).
What are the key properties of 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 421.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylindazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).