2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C30H35Br2N3O5S — CID 133151900

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C30H35Br2N3O5S/c1-5-6-16-33-30(37)22(3)34(19-23-8-7-9-24(31)17-23)29(36)20-35(25-12-10-21(2)11-13-25)41(38,39)26-14-15-28(40-4)27(32)18-26/h7-15,17-18,22H,5-6,16,19-20H2,1-4H3,(H,33,37)
InChIKeyDCMSLFOIEXMZHY-UHFFFAOYSA-N
MW709.50 g/mol
LogP6.06
Rot. Bonds13

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 133151900) has the molecular formula C30H35Br2N3O5S and a molecular weight of 709.50 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID133151900
Molecular FormulaC30H35Br2N3O5S
Molecular Weight709.50 g/mol
Exact Mass707.07
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C30H35Br2N3O5S/c1-5-6-16-33-30(37)22(3)34(19-23-8-7-9-24(31)17-23)29(36)20-35(25-12-10-21(2)11-13-25)41(38,39)26-14-15-28(40-4)27(32)18-26/h7-15,17-18,22H,5-6,16,19-20H2,1-4H3,(H,33,37)
InChIKeyDCMSLFOIEXMZHY-UHFFFAOYSA-N
XLogP6.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132642921
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151819
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125103077
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132756964
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132697564
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151823
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100561310
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132641749
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100561319
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylpropanamide
CID 133152007

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 133151900) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is DCMSLFOIEXMZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Br2N3O5S/c1-5-6-16-33-30(37)22(3)34(19-23-8-7-9-24(31)17-23)29(36)20-35(25-12-10-21(2)11-13-25)41(38,39)26-14-15-28(40-4)27(32)18-26/h7-15,17-18,22H,5-6,16,19-20H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 709.50 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133151900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).