1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen

C20H31N3O3S — CID 142529671

IUPAC1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1(CN2CCC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H27N3O3S.2H2/c24-19(22-27(25,26)20(8-9-20)13-23-10-3-11-23)21-18-16-6-1-4-14(16)12-15-5-2-7-17(15)18;;/h12H,1-11,13H2,(H2,21,22,24);2*1H
InChIKeyNATKVIUGUDESCF-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.85
Rot. Bonds5

About 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen

1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen (PubChem CID 142529671) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
PubChem CID142529671
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1(CN2CCC2)CC1.[H][H].[H][H]
InChIInChI=1S/C20H27N3O3S.2H2/c24-19(22-27(25,26)20(8-9-20)13-23-10-3-11-23)21-18-16-6-1-4-14(16)12-15-5-2-7-17(15)18;;/h12H,1-11,13H2,(H2,21,22,24);2*1H
InChIKeyNATKVIUGUDESCF-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen with MolForge

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Related Compounds

2-(azetidin-1-yl)ethanamine;1-[2-(azetidin-1-yl)ethylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165090137
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402505
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
CID 175744129
CID 175744129
CID 175947001
CID 175947001
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
CID 175724048
CID 175724048

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen?
The IUPAC name of 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen (CID 142529671) is 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen.
What is the SMILES notation for 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen?
The canonical SMILES for 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1(CN2CCC2)CC1.[H][H].[H][H].
What is the InChIKey of 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen?
The InChIKey is NATKVIUGUDESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.2H2/c24-19(22-27(25,26)20(8-9-20)13-23-10-3-11-23)21-18-16-6-1-4-14(16)12-15-5-2-7-17(15)18;;/h12H,1-11,13H2,(H2,21,22,24);2*1H.
What are the key properties of 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen?
1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen has a molecular weight of 393.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen is sourced from PubChem (CID 142529671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).