tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate

C22H24N2O6S — CID 10837008

IUPACtert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3c2C(=O)C=CC3=O)cc1
InChIInChI=1S/C22H24N2O6S/c1-14-5-7-16(8-6-14)31(28,29)24-13-15(11-12-23-21(27)30-22(2,3)4)19-17(25)9-10-18(26)20(19)24/h5-10,13H,11-12H2,1-4H3,(H,23,27)
InChIKeyUVQCXYUEZDIZLF-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate (PubChem CID 10837008) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
PubChem CID10837008
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Nametert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3c2C(=O)C=CC3=O)cc1
InChIInChI=1S/C22H24N2O6S/c1-14-5-7-16(8-6-14)31(28,29)24-13-15(11-12-23-21(27)30-22(2,3)4)19-17(25)9-10-18(26)20(19)24/h5-10,13H,11-12H2,1-4H3,(H,23,27)
InChIKeyUVQCXYUEZDIZLF-UHFFFAOYSA-N
XLogP3.04
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide
CID 15528180
tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 10137433
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23657541
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate (CID 10837008) is tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(CCNC(=O)OC(C)(C)C)c3c2C(=O)C=CC3=O)cc1.
What is the InChIKey of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate?
The InChIKey is UVQCXYUEZDIZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14-5-7-16(8-6-14)31(28,29)24-13-15(11-12-23-21(27)30-22(2,3)4)19-17(25)9-10-18(26)20(19)24/h5-10,13H,11-12H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate has a molecular weight of 444.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 10837008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).