1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

C20H25ClN4O3S — CID 166708665

IUPAC1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESCC(C)Cn1ncc2c1C(=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H25ClN4O3S/c1-14(2)13-25-19-15(4-3-5-16(19)12-23-25)10-11-22-20(26)24-29(27,28)18-8-6-17(21)7-9-18/h6-10,12,14H,3-5,11,13H2,1-2H3,(H2,22,24,26)
InChIKeyOHAMITJDCPJSHI-UHFFFAOYSA-N
MW436.97 g/mol
LogP3.60
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 166708665) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
PubChem CID166708665
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESCC(C)Cn1ncc2c1C(=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H25ClN4O3S/c1-14(2)13-25-19-15(4-3-5-16(19)12-23-25)10-11-22-20(26)24-29(27,28)18-8-6-17(21)7-9-18/h6-10,12,14H,3-5,11,13H2,1-2H3,(H2,22,24,26)
InChIKeyOHAMITJDCPJSHI-UHFFFAOYSA-N
XLogP3.60
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
CID 166708588
1-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]urea
CID 146291789
[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl] N-(4-chlorophenyl)sulfonylcarbamate
CID 146293670
1-[2-[1-(3-bromophenyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 166708644
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
CID 166708580
(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate
CID 146291614
1-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146291544
1-(2-methylpropyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)urea
CID 163760094
1-(4-chlorophenyl)sulfonyl-3-(3-methylsulfanylpropyl)urea
CID 165345290
3-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 176528444
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 166708665) is 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is CC(C)Cn1ncc2c1C(=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The InChIKey is OHAMITJDCPJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-14(2)13-25-19-15(4-3-5-16(19)12-23-25)10-11-22-20(26)24-29(27,28)18-8-6-17(21)7-9-18/h6-10,12,14H,3-5,11,13H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 436.97 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[2-[1-(2-methylpropyl)-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 166708665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).