N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide

C38H38Br2N4O4S2 — CID 123586745

IUPACN-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC=CCN(CCc2c[nH]c3ccc(Br)cc23)S(=O)(=O)c2ccc(C)cc2)CCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C38H38Br2N4O4S2/c1-27-5-11-33(12-6-27)49(45,46)43(21-17-29-25-41-37-15-9-31(39)23-35(29)37)19-3-4-20-44(50(47,48)34-13-7-28(2)8-14-34)22-18-30-26-42-38-16-10-32(40)24-36(30)38/h3-16,23-26,41-42H,17-22H2,1-2H3
InChIKeyYTGLYANXXGCGLZ-UHFFFAOYSA-N
MW838.69 g/mol
LogP8.51
Rot. Bonds14

About N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide

N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 123586745) has the molecular formula C38H38Br2N4O4S2 and a molecular weight of 838.69 g/mol. Its IUPAC name is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide
PubChem CID123586745
Molecular FormulaC38H38Br2N4O4S2
Molecular Weight838.69 g/mol
Exact Mass836.07
IUPAC NameN-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC=CCN(CCc2c[nH]c3ccc(Br)cc23)S(=O)(=O)c2ccc(C)cc2)CCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C38H38Br2N4O4S2/c1-27-5-11-33(12-6-27)49(45,46)43(21-17-29-25-41-37-15-9-31(39)23-35(29)37)19-3-4-20-44(50(47,48)34-13-7-28(2)8-14-34)22-18-30-26-42-38-16-10-32(40)24-36(30)38/h3-16,23-26,41-42H,17-22H2,1-2H3
InChIKeyYTGLYANXXGCGLZ-UHFFFAOYSA-N
XLogP8.51
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.69
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-N-{2-[5-(1H-pyrrol-2-yl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825397
N-[2-(1H-indol-3-yl)ethyl]-4-phenylbenzene-1-sulfonamide
CID 3865113
2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11396708
4-[2-[(5-bromo-1H-indol-3-yl)methylideneamino]ethyl]benzenesulfonamide
CID 136998788
N-(6-Bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)4-methylbenzenesulfonamide
CID 11452858
4-(5-bromo-3-phenyl-1H-indol-2-yl)benzenesulfonamide
CID 22285770
4-[5-Bromo-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 44388944
5-bromo-3-[(5-bromo-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 44556677
5-bromo-N-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-1H-indole-2-sulfonamide
CID 66546531
4-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11201726
4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11407867
4-bromo-N-[3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11750876

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide (CID 123586745) is N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC=CCN(CCc2c[nH]c3ccc(Br)cc23)S(=O)(=O)c2ccc(C)cc2)CCc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is YTGLYANXXGCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Br2N4O4S2/c1-27-5-11-33(12-6-27)49(45,46)43(21-17-29-25-41-37-15-9-31(39)23-35(29)37)19-3-4-20-44(50(47,48)34-13-7-28(2)8-14-34)22-18-30-26-42-38-16-10-32(40)24-36(30)38/h3-16,23-26,41-42H,17-22H2,1-2H3.
What are the key properties of N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide?
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 838.69 g/mol, XLogP of 8.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-[4-[2-(5-bromo-1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]but-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 123586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).