2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine

C17H16BrN5O2S — CID 162405532

IUPAC2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(C(CN)N=[N+]=[N-])c3ccc(Br)cc32)cc1
InChIInChI=1S/C17H16BrN5O2S/c1-11-2-5-13(6-3-11)26(24,25)23-10-15(16(9-19)21-22-20)14-7-4-12(18)8-17(14)23/h2-8,10,16H,9,19H2,1H3
InChIKeyBKOLEHPILWQODN-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.26
Rot. Bonds5

About 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine

2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine (PubChem CID 162405532) has the molecular formula C17H16BrN5O2S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
PubChem CID162405532
Molecular FormulaC17H16BrN5O2S
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(C(CN)N=[N+]=[N-])c3ccc(Br)cc32)cc1
InChIInChI=1S/C17H16BrN5O2S/c1-11-2-5-13(6-3-11)26(24,25)23-10-15(16(9-19)21-22-20)14-7-4-12(18)8-17(14)23/h2-8,10,16H,9,19H2,1H3
InChIKeyBKOLEHPILWQODN-UHFFFAOYSA-N
XLogP4.26
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 10984316
(1R)-2-azido-1-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanol
CID 10884589
[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 11125206
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 101101781
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359

Frequently Asked Questions

What is the IUPAC name of 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The IUPAC name of 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine (CID 162405532) is 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine.
What is the SMILES notation for 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The canonical SMILES for 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine is Cc1ccc(S(=O)(=O)n2cc(C(CN)N=[N+]=[N-])c3ccc(Br)cc32)cc1.
What is the InChIKey of 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
The InChIKey is BKOLEHPILWQODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S/c1-11-2-5-13(6-3-11)26(24,25)23-10-15(16(9-19)21-22-20)14-7-4-12(18)8-17(14)23/h2-8,10,16H,9,19H2,1H3.
What are the key properties of 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine?
2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine has a molecular weight of 434.32 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine is sourced from PubChem (CID 162405532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).