1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H21N5O3S — CID 142490253

IUPAC1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C20H21N5O3S/c1-28-18-9-8-15(11-22-18)29(27,23-12-21)25-20(26)24-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-11H,2-7H2,1H3,(H2,23,24,25,26,27)
InChIKeySFZUDWVDEVWQGW-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.11
Rot. Bonds4

About 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490253) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490253
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C20H21N5O3S/c1-28-18-9-8-15(11-22-18)29(27,23-12-21)25-20(26)24-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-11H,2-7H2,1H3,(H2,23,24,25,26,27)
InChIKeySFZUDWVDEVWQGW-UHFFFAOYSA-N
XLogP3.11
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490231
1-[N-cyano-S-(4-morpholin-4-ylphenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490200
1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490228
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-methoxypyrazin-2-yl)sulfonylurea
CID 155076516
1-[S-(5-bromothiophen-2-yl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146526286
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxypyridazin-3-yl)sulfonylacetamide
CID 159951214
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
CID 137403435
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 146380505
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethylpyrimidine-5-carboxamide
CID 137404276
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737

Frequently Asked Questions

What is the IUPAC name of 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490253) is 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is COc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is SFZUDWVDEVWQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-18-9-8-15(11-22-18)29(27,23-12-21)25-20(26)24-19-16-6-2-4-13(16)10-14-5-3-7-17(14)19/h8-11H,2-7H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 411.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).