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

C18H22F3N3O5S — CID 175838171

IUPAC1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESNC/C=C\S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c17-8-3-9-23(21,22)19-16(20)18-15-13-6-1-4-11(13)10-12-5-2-7-14(12)15;3-2(4,5)1(6)7/h3,9-10H,1-2,4-8,17H2,(H2,18,19,20);(H,6,7)/b9-3-;
InChIKeyUYPSNVWUYVADQB-WPUSIDMCSA-N
MW449.45 g/mol
LogP2.22
Rot. Bonds4

About 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

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 (PubChem CID 175838171) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID175838171
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name1-[(Z)-3-aminoprop-1-enyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESNC/C=C\S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c17-8-3-9-23(21,22)19-16(20)18-15-13-6-1-4-11(13)10-12-5-2-7-14(12)15;3-2(4,5)1(6)7/h3,9-10H,1-2,4-8,17H2,(H2,18,19,20);(H,6,7)/b9-3-;
InChIKeyUYPSNVWUYVADQB-WPUSIDMCSA-N
XLogP2.22
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC/C=C\S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UYPSNVWUYVADQB-WPUSIDMCSA-N. The full InChI is InChI=1S/C16H21N3O3S.C2HF3O2/c17-8-3-9-23(21,22)19-16(20)18-15-13-6-1-4-11(13)10-12-5-2-7-14(12)15;3-2(4,5)1(6)7/h3,9-10H,1-2,4-8,17H2,(H2,18,19,20);(H,6,7)/b9-3-;.
What are the key properties of 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?
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 has a molecular weight of 449.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175838171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).