1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea

C16H22N2O4S — CID 166047737

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
SMILESCOCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H22N2O4S/c1-22-8-9-23(20,21)18-16(19)17-15-13-6-2-4-11(13)10-12-5-3-7-14(12)15/h10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyYOJQIZVIUOVAJH-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.76
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea (PubChem CID 166047737) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
PubChem CID166047737
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
SMILESCOCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H22N2O4S/c1-22-8-9-23(20,21)18-16(19)17-15-13-6-2-4-11(13)10-12-5-3-7-14(12)15/h10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyYOJQIZVIUOVAJH-UHFFFAOYSA-N
XLogP1.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 175947056
CID 175947056
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
N-acetyl-4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529593
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dipropylbutanamide
CID 142529615
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159281901
4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
CID 159832990
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 137499616
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
CID 142529644

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea (CID 166047737) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea is COCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea?
The InChIKey is YOJQIZVIUOVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-8-9-23(20,21)18-16(19)17-15-13-6-2-4-11(13)10-12-5-3-7-14(12)15/h10H,2-9H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea has a molecular weight of 338.43 g/mol, XLogP of 1.76, 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-(2-methoxyethylsulfonyl)urea is sourced from PubChem (CID 166047737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).