2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

C28H32BrN3O6S — CID 132638918

IUPAC2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32BrN3O6S/c1-19-9-12-24(13-10-19)39(35,36)32(25-16-23(37-4)11-14-26(25)38-5)18-27(33)31(20(2)28(34)30-3)17-21-7-6-8-22(29)15-21/h6-16,20H,17-18H2,1-5H3,(H,30,34)
InChIKeySEFOENICWFXVBU-UHFFFAOYSA-N
MW618.55 g/mol
LogP4.13
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132638918) has the molecular formula C28H32BrN3O6S and a molecular weight of 618.55 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132638918
Molecular FormulaC28H32BrN3O6S
Molecular Weight618.55 g/mol
Exact Mass617.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32BrN3O6S/c1-19-9-12-24(13-10-19)39(35,36)32(25-16-23(37-4)11-14-26(25)38-5)18-27(33)31(20(2)28(34)30-3)17-21-7-6-8-22(29)15-21/h6-16,20H,17-18H2,1-5H3,(H,30,34)
InChIKeySEFOENICWFXVBU-UHFFFAOYSA-N
XLogP4.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100639826
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125090011
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051564
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109409
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099758
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646760
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125095269
N-butyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132752543
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646063
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602357
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide
CID 100569154

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132638918) is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is SEFOENICWFXVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O6S/c1-19-9-12-24(13-10-19)39(35,36)32(25-16-23(37-4)11-14-26(25)38-5)18-27(33)31(20(2)28(34)30-3)17-21-7-6-8-22(29)15-21/h6-16,20H,17-18H2,1-5H3,(H,30,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 618.55 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132638918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).