4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide

C57H66B2BrN9O10S3 — CID 162221149

IUPAC4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide
SMILESCN(c1cc2cc[nH]c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.CN(c1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.Nc1ccc(S(=O)(=O)Nc2cc3cc[nH]c3cc2Br)cc1
InChIInChI=1S/C22H28BN3O4S.C21H26BN3O4S.C14H12BrN3O2S/c1-21(2)22(3,4)30-23(29-21)18-14-19-15(11-12-25(19)5)13-20(18)26(6)31(27,28)17-9-7-16(24)8-10-17;1-20(2)21(3,4)29-22(28-20)17-13-18-14(10-11-24-18)12-19(17)25(5)30(26,27)16-8-6-15(23)7-9-16;15-12-8-13-9(5-6-17-13)7-14(12)18-21(19,20)11-3-1-10(16)2-4-11/h7-14H,24H2,1-6H3;6-13,24H,23H2,1-5H3;1-8,17-18H,16H2
InChIKeyZUDDYYWYTUOKKU-UHFFFAOYSA-N
MW1234.94 g/mol
LogP9.07
Rot. Bonds11

About 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide

4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide (PubChem CID 162221149) has the molecular formula C57H66B2BrN9O10S3 and a molecular weight of 1234.94 g/mol. Its IUPAC name is 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide
PubChem CID162221149
Molecular FormulaC57H66B2BrN9O10S3
Molecular Weight1234.94 g/mol
Exact Mass1233.35
IUPAC Name4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide
SMILESCN(c1cc2cc[nH]c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.CN(c1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.Nc1ccc(S(=O)(=O)Nc2cc3cc[nH]c3cc2Br)cc1
InChIInChI=1S/C22H28BN3O4S.C21H26BN3O4S.C14H12BrN3O2S/c1-21(2)22(3,4)30-23(29-21)18-14-19-15(11-12-25(19)5)13-20(18)26(6)31(27,28)17-9-7-16(24)8-10-17;1-20(2)21(3,4)29-22(28-20)17-13-18-14(10-11-24-18)12-19(17)25(5)30(26,27)16-8-6-15(23)7-9-16;15-12-8-13-9(5-6-17-13)7-14(12)18-21(19,20)11-3-1-10(16)2-4-11/h7-14H,24H2,1-6H3;6-13,24H,23H2,1-5H3;1-8,17-18H,16H2
InChIKeyZUDDYYWYTUOKKU-UHFFFAOYSA-N
XLogP9.07
TPSA272.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.94
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide with MolForge

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Related Compounds

1-(benzenesulfonyl)-4-bromo-6-fluoroindole;1-(benzenesulfonyl)-4-bromo-6-fluoro-2-methylindole;benzenesulfonyl chloride;4-bromo-6-fluoro-1H-indole;4-bromo-6-fluoro-2-methyl-1H-indene;2-(6-fluoro-2-methyl-1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodomethane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157465393
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1H-indole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157719096
1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole
CID 159632535
3-Bromo-7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonylindole;7-fluoro-5-isocyano-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160272226
4-amino-N-(6-bromo-1H-indol-5-yl)-N-methylbenzenesulfonamide;4-amino-N-(6-bromo-1-methylindol-5-yl)-N-methylbenzenesulfonamide
CID 160288128
3-Bromo-5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indole;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160403270

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide (CID 162221149) is 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide is CN(c1cc2cc[nH]c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.CN(c1cc2ccn(C)c2cc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccc(N)cc1.Nc1ccc(S(=O)(=O)Nc2cc3cc[nH]c3cc2Br)cc1.
What is the InChIKey of 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is ZUDDYYWYTUOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O4S.C21H26BN3O4S.C14H12BrN3O2S/c1-21(2)22(3,4)30-23(29-21)18-14-19-15(11-12-25(19)5)13-20(18)26(6)31(27,28)17-9-7-16(24)8-10-17;1-20(2)21(3,4)29-22(28-20)17-13-18-14(10-11-24-18)12-19(17)25(5)30(26,27)16-8-6-15(23)7-9-16;15-12-8-13-9(5-6-17-13)7-14(12)18-21(19,20)11-3-1-10(16)2-4-11/h7-14H,24H2,1-6H3;6-13,24H,23H2,1-5H3;1-8,17-18H,16H2.
What are the key properties of 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide?
4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 1234.94 g/mol, XLogP of 9.07, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-bromo-1H-indol-5-yl)benzenesulfonamide;4-amino-N-methyl-N-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-5-yl]benzenesulfonamide;4-amino-N-methyl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 162221149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).