1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H29N3O3S — CID 163563248

IUPAC1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C1CCN1CC1CC1
InChIInChI=1S/C22H29N3O3S/c26-22(23-21-19-5-1-3-16(19)13-17-4-2-6-20(17)21)24-29(27,28)12-10-18-9-11-25(18)14-15-7-8-15/h10,12-13,15,18H,1-9,11,14H2,(H2,23,24,26)/b12-10+
InChIKeyFTBFZWYSPUYOQM-ZRDIBKRKSA-N
MW415.56 g/mol
LogP3.11
Rot. Bonds6

About 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 163563248) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID163563248
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C1CCN1CC1CC1
InChIInChI=1S/C22H29N3O3S/c26-22(23-21-19-5-1-3-16(19)13-17-4-2-6-20(17)21)24-29(27,28)12-10-18-9-11-25(18)14-15-7-8-15/h10,12-13,15,18H,1-9,11,14H2,(H2,23,24,26)/b12-10+
InChIKeyFTBFZWYSPUYOQM-ZRDIBKRKSA-N
XLogP3.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 157020649
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-methylpent-1-enyl]sulfonylurea
CID 155007218
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-1-enyl]sulfonylurea
CID 154996748
CID 175947001
CID 175947001
1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838171
1-[(E)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
CID 175838123
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-[(E)-3-[methyl(methylsulfonyl)amino]prop-1-enyl]sulfonylurea
CID 156840081
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 163563248) is 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/C1CCN1CC1CC1.
What is the InChIKey of 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FTBFZWYSPUYOQM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-22(23-21-19-5-1-3-16(19)13-17-4-2-6-20(17)21)24-29(27,28)12-10-18-9-11-25(18)14-15-7-8-15/h10,12-13,15,18H,1-9,11,14H2,(H2,23,24,26)/b12-10+.
What are the key properties of 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 415.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[1-(cyclopropylmethyl)azetidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 163563248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).