1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea

C22H33N3O3S — CID 155224223

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
SMILESCC(C)N1CCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-15(2)25-11-9-16(10-12-25)14-29(27,28)24-22(26)23-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,15-16H,3-12,14H2,1-2H3,(H2,23,24,26)
InChIKeyDJMABOWNKPMAJP-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.24
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea (PubChem CID 155224223) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
PubChem CID155224223
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
SMILESCC(C)N1CCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C22H33N3O3S/c1-15(2)25-11-9-16(10-12-25)14-29(27,28)24-22(26)23-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,15-16H,3-12,14H2,1-2H3,(H2,23,24,26)
InChIKeyDJMABOWNKPMAJP-UHFFFAOYSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 175947001
CID 175947001
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
CID 164793573
1-[(1-ethylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)acetamide;1-[(1-ethylpiperidin-4-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(1-ethylpyrrolidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157249915
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-(1-propan-2-ylpyrrolidin-3-yl)sulfamoyl]urea;N-methyl-1-propan-2-ylpyrrolidin-3-amine
CID 165019387
CID 175947030
CID 175947030
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224192
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide
CID 157378932
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea (CID 155224223) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea is CC(C)N1CCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea?
The InChIKey is DJMABOWNKPMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-15(2)25-11-9-16(10-12-25)14-29(27,28)24-22(26)23-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,15-16H,3-12,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea has a molecular weight of 419.59 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea is sourced from PubChem (CID 155224223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).