1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine

C23H34N4OS — CID 154648194

IUPAC1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine
SMILES[H]N=S(=O)(/C=C/[C@H]1CCCN1CCC)NC(=C)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H34N4OS/c1-3-13-27-14-6-9-20(27)12-15-29(24,28)26-17(2)25-23-21-10-4-7-18(21)16-19-8-5-11-22(19)23/h12,15-16,20,25H,2-11,13-14H2,1H3,(H2,24,26,28)/b15-12+/t20-,29?/m1/s1
InChIKeyBWPDRFLACSJZIG-GBJJXNKWSA-N
MW414.62 g/mol
LogP4.49
Rot. Bonds8

About 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine

1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine (PubChem CID 154648194) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine
PubChem CID154648194
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine
SMILES[H]N=S(=O)(/C=C/[C@H]1CCCN1CCC)NC(=C)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H34N4OS/c1-3-13-27-14-6-9-20(27)12-15-29(24,28)26-17(2)25-23-21-10-4-7-18(21)16-19-8-5-11-22(19)23/h12,15-16,20,25H,2-11,13-14H2,1H3,(H2,24,26,28)/b15-12+/t20-,29?/m1/s1
InChIKeyBWPDRFLACSJZIG-GBJJXNKWSA-N
XLogP4.49
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine with MolForge

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Related Compounds

sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide
CID 154648159
1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 165083849
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
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
CID 175947001
CID 175947001
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-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
CID 146394318
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224160
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
tert-butyl N-[(E)-4-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-2-methylbut-3-en-2-yl]carbamate
CID 156840065

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine?
The IUPAC name of 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine (CID 154648194) is 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine?
The canonical SMILES for 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine is [H]N=S(=O)(/C=C/[C@H]1CCCN1CCC)NC(=C)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine?
The InChIKey is BWPDRFLACSJZIG-GBJJXNKWSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-3-13-27-14-6-9-20(27)12-15-29(24,28)26-17(2)25-23-21-10-4-7-18(21)16-19-8-5-11-22(19)23/h12,15-16,20,25H,2-11,13-14H2,1H3,(H2,24,26,28)/b15-12+/t20-,29?/m1/s1.
What are the key properties of 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine?
1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine has a molecular weight of 414.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-N'-[[(E)-2-[(2R)-1-propylpyrrolidin-2-yl]ethenyl]sulfonimidoyl]ethene-1,1-diamine is sourced from PubChem (CID 154648194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).