1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H25ClN2O3S — CID 159281901

IUPAC1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cc(Cl)ccc1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25ClN2O3S/c1-14-12-18(23)9-8-15(14)10-11-29(27,28)25-22(26)24-21-19-6-2-4-16(19)13-17-5-3-7-20(17)21/h8-9,12-13H,2-7,10-11H2,1H3,(H2,24,25,26)
InChIKeyKZACLQIBXLIEIJ-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 159281901) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID159281901
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cc(Cl)ccc1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25ClN2O3S/c1-14-12-18(23)9-8-15(14)10-11-29(27,28)25-22(26)24-21-19-6-2-4-16(19)13-17-5-3-7-20(17)21/h8-9,12-13H,2-7,10-11H2,1H3,(H2,24,25,26)
InChIKeyKZACLQIBXLIEIJ-UHFFFAOYSA-N
XLogP4.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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CID 175947056
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
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CID 154593397
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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CID 175947030
CID 175947030
N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-propylacetamide
CID 147887689
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 159281901) is 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cc1cc(Cl)ccc1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KZACLQIBXLIEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-14-12-18(23)9-8-15(14)10-11-29(27,28)25-22(26)24-21-19-6-2-4-16(19)13-17-5-3-7-20(17)21/h8-9,12-13H,2-7,10-11H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 432.97 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 159281901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).