2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

C26H28BrN3O4S — CID 132689594

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O4S/c1-19-9-7-10-21(15-19)17-29(20(2)26(32)28-3)25(31)18-30(23-12-8-11-22(27)16-23)35(33,34)24-13-5-4-6-14-24/h4-16,20H,17-18H2,1-3H3,(H,28,32)
InChIKeyKHOUFLAZBAFPLV-UHFFFAOYSA-N
MW558.50 g/mol
LogP4.12
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132689594) has the molecular formula C26H28BrN3O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132689594
Molecular FormulaC26H28BrN3O4S
Molecular Weight558.50 g/mol
Exact Mass557.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O4S/c1-19-9-7-10-21(15-19)17-29(20(2)26(32)28-3)25(31)18-30(23-12-8-11-22(27)16-23)35(33,34)24-13-5-4-6-14-24/h4-16,20H,17-18H2,1-3H3,(H,28,32)
InChIKeyKHOUFLAZBAFPLV-UHFFFAOYSA-N
XLogP4.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646260
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636330
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132628337
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132692060
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100641062
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647909
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112051
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132693719
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100635096
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100635257

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132689594) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is KHOUFLAZBAFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4S/c1-19-9-7-10-21(15-19)17-29(20(2)26(32)28-3)25(31)18-30(23-12-8-11-22(27)16-23)35(33,34)24-13-5-4-6-14-24/h4-16,20H,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 558.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132689594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).