2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C30H34BrN3O6S — CID 4177618

IUPAC2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H34BrN3O6S/c1-38-17-16-34(41(36,37)25-11-9-24(31)10-12-25)21-30(35)33(20-22-8-13-28(39-2)29(18-22)40-3)15-14-23-19-32-27-7-5-4-6-26(23)27/h4-13,18-19,32H,14-17,20-21H2,1-3H3
InChIKeySUTLSDWMMOYQLP-UHFFFAOYSA-N
MW644.59 g/mol
LogP4.86
Rot. Bonds14

About 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4177618) has the molecular formula C30H34BrN3O6S and a molecular weight of 644.59 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4177618
Molecular FormulaC30H34BrN3O6S
Molecular Weight644.59 g/mol
Exact Mass643.14
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H34BrN3O6S/c1-38-17-16-34(41(36,37)25-11-9-24(31)10-12-25)21-30(35)33(20-22-8-13-28(39-2)29(18-22)40-3)15-14-23-19-32-27-7-5-4-6-26(23)27/h4-13,18-19,32H,14-17,20-21H2,1-3H3
InChIKeySUTLSDWMMOYQLP-UHFFFAOYSA-N
XLogP4.86
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182857
2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182869
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 3297564
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42772287
2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 4089916
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3360723
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772400
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 3542257
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4099315
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
CID 3547017

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4177618) is 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is SUTLSDWMMOYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O6S/c1-38-17-16-34(41(36,37)25-11-9-24(31)10-12-25)21-30(35)33(20-22-8-13-28(39-2)29(18-22)40-3)15-14-23-19-32-27-7-5-4-6-26(23)27/h4-13,18-19,32H,14-17,20-21H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 644.59 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4177618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).