1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate

C40H54N6O10S2 — CID 160995836

IUPAC1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.COC(=O)N1CCC(S(N)(=O)=O)CC1.N#COc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H27N3O5S.C13H13NO.C7H14N2O4S/c1-28-20(25)23-10-8-15(9-11-23)29(26,27)22-19(24)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-13-7(10)9-4-2-6(3-5-9)14(8,11)12/h12,15H,2-11H2,1H3,(H2,21,22,24);7H,1-6H2;6H,2-5H2,1H3,(H2,8,11,12)
InChIKeyTVFRJIKTGUHDCW-UHFFFAOYSA-N
MW843.04 g/mol
LogP4.38
Rot. Bonds5

About 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate

1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate (PubChem CID 160995836) has the molecular formula C40H54N6O10S2 and a molecular weight of 843.04 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate
PubChem CID160995836
Molecular FormulaC40H54N6O10S2
Molecular Weight843.04 g/mol
Exact Mass842.33
IUPAC Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.COC(=O)N1CCC(S(N)(=O)=O)CC1.N#COc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H27N3O5S.C13H13NO.C7H14N2O4S/c1-28-20(25)23-10-8-15(9-11-23)29(26,27)22-19(24)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-13-7(10)9-4-2-6(3-5-9)14(8,11)12/h12,15H,2-11H2,1H3,(H2,21,22,24);7H,1-6H2;6H,2-5H2,1H3,(H2,8,11,12)
InChIKeyTVFRJIKTGUHDCW-UHFFFAOYSA-N
XLogP4.38
TPSA227.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.04
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161002043
1-[1-(cyanomethyl)piperidin-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403219
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-sulfamoylpiperidine-1-carboxamide
CID 166542156
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
CID 162036897
CID 175724131
CID 175724131
4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 160679446
5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161229298
CID 175724097
CID 175724097
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide
CID 162222557
5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 158130576
CID 175724048
CID 175724048
5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 159998125

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate?
The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate (CID 160995836) is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate is COC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.COC(=O)N1CCC(S(N)(=O)=O)CC1.N#COc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate?
The InChIKey is TVFRJIKTGUHDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S.C13H13NO.C7H14N2O4S/c1-28-20(25)23-10-8-15(9-11-23)29(26,27)22-19(24)21-18-16-6-2-4-13(16)12-14-5-3-7-17(14)18;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-13-7(10)9-4-2-6(3-5-9)14(8,11)12/h12,15H,2-11H2,1H3,(H2,21,22,24);7H,1-6H2;6H,2-5H2,1H3,(H2,8,11,12).
What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate?
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate has a molecular weight of 843.04 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate is sourced from PubChem (CID 160995836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).