1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C23H23N3O3S — CID 149139139

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H23N3O3S/c27-23(25-15-18-3-2-12-24-14-18)26-21-8-10-22(11-9-21)30(28,29)16-17-6-7-19-4-1-5-20(19)13-17/h2-3,6-14H,1,4-5,15-16H2,(H2,25,26,27)
InChIKeyRGTFIXRNQPSAOZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 149139139) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID149139139
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H23N3O3S/c27-23(25-15-18-3-2-12-24-14-18)26-21-8-10-22(11-9-21)30(28,29)16-17-6-7-19-4-1-5-20(19)13-17/h2-3,6-14H,1,4-5,15-16H2,(H2,25,26,27)
InChIKeyRGTFIXRNQPSAOZ-UHFFFAOYSA-N
XLogP3.87
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165037922
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 147347954
1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165103668
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 149139139) is 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RGTFIXRNQPSAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-23(25-15-18-3-2-12-24-14-18)26-21-8-10-22(11-9-21)30(28,29)16-17-6-7-19-4-1-5-20(19)13-17/h2-3,6-14H,1,4-5,15-16H2,(H2,25,26,27).
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 421.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 149139139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).