1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H19N5O3S — CID 66614235

IUPAC1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1ncc2cc(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)ccc21
InChIInChI=1S/C21H19N5O3S/c1-26-20-9-8-19(11-16(20)14-24-26)30(28,29)18-6-4-17(5-7-18)25-21(27)23-13-15-3-2-10-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27)
InChIKeyUPKFTQVHZBAAJE-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66614235) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66614235
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCn1ncc2cc(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)ccc21
InChIInChI=1S/C21H19N5O3S/c1-26-20-9-8-19(11-16(20)14-24-26)30(28,29)18-6-4-17(5-7-18)25-21(27)23-13-15-3-2-10-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27)
InChIKeyUPKFTQVHZBAAJE-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

1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614230
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610835
N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610154
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66614235) is 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cn1ncc2cc(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)ccc21.
What is the InChIKey of 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UPKFTQVHZBAAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-26-20-9-8-19(11-16(20)14-24-26)30(28,29)18-6-4-17(5-7-18)25-21(27)23-13-15-3-2-10-22-12-15/h2-12,14H,13H2,1H3,(H2,23,25,27).
What are the key properties of 1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(1-methylindazol-5-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-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66614235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).