tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

C22H24BrN5O4S — CID 10984316

IUPACtert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H](CNC(=O)OC(C)(C)C)N=[N+]=[N-])c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H24BrN5O4S/c1-14-5-8-16(9-6-14)33(30,31)28-13-18(17-10-7-15(23)11-20(17)28)19(26-27-24)12-25-21(29)32-22(2,3)4/h5-11,13,19H,12H2,1-4H3,(H,25,29)/t19-/m1/s1
InChIKeyHOSLLPQVOOLCRS-LJQANCHMSA-N
MW534.44 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 10984316) has the molecular formula C22H24BrN5O4S and a molecular weight of 534.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID10984316
Molecular FormulaC22H24BrN5O4S
Molecular Weight534.44 g/mol
Exact Mass533.07
IUPAC Nametert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H](CNC(=O)OC(C)(C)C)N=[N+]=[N-])c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H24BrN5O4S/c1-14-5-8-16(9-6-14)33(30,31)28-13-18(17-10-7-15(23)11-20(17)28)19(26-27-24)12-25-21(29)32-22(2,3)4/h5-11,13,19H,12H2,1-4H3,(H,25,29)/t19-/m1/s1
InChIKeyHOSLLPQVOOLCRS-LJQANCHMSA-N
XLogP5.83
TPSA126.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 10984316) is tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2cc([C@@H](CNC(=O)OC(C)(C)C)N=[N+]=[N-])c3ccc(Br)cc32)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is HOSLLPQVOOLCRS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24BrN5O4S/c1-14-5-8-16(9-6-14)33(30,31)28-13-18(17-10-7-15(23)11-20(17)28)19(26-27-24)12-25-21(29)32-22(2,3)4/h5-11,13,19H,12H2,1-4H3,(H,25,29)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 534.44 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 10984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).