tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate

C26H34N4O4S — CID 146570691

IUPACtert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate
SMILES[H]N=S(=O)(c1ccc(CN(C)C)cc1)N(C(=O)Nc1c2c(cc3c1CC3)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)30(35(27,33)20-12-9-17(10-13-20)16-29(4)5)24(31)28-23-21-8-6-7-18(21)15-19-11-14-22(19)23/h9-10,12-13,15,27H,6-8,11,14,16H2,1-5H3,(H,28,31)
InChIKeyZNGMVJMXQPBDOB-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate

tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate (PubChem CID 146570691) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate
PubChem CID146570691
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Nametert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate
SMILES[H]N=S(=O)(c1ccc(CN(C)C)cc1)N(C(=O)Nc1c2c(cc3c1CC3)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)30(35(27,33)20-12-9-17(10-13-20)16-29(4)5)24(31)28-23-21-8-6-7-18(21)15-19-11-14-22(19)23/h9-10,12-13,15,27H,6-8,11,14,16H2,1-5H3,(H,28,31)
InChIKeyZNGMVJMXQPBDOB-UHFFFAOYSA-N
XLogP5.13
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453124
(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 169259908
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
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 158601454
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348310
tert-butyl N-ethyl-N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)propyl]carbamate
CID 138532645
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate (CID 146570691) is tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate is [H]N=S(=O)(c1ccc(CN(C)C)cc1)N(C(=O)Nc1c2c(cc3c1CC3)CCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate?
The InChIKey is ZNGMVJMXQPBDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)30(35(27,33)20-12-9-17(10-13-20)16-29(4)5)24(31)28-23-21-8-6-7-18(21)15-19-11-14-22(19)23/h9-10,12-13,15,27H,6-8,11,14,16H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate?
tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate has a molecular weight of 498.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate is sourced from PubChem (CID 146570691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).