2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H36BrN3O5S — CID 133257650

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36BrN3O5S/c1-25(2)36-34(40)32(22-26-10-6-4-7-11-26)37(23-27-14-16-28(35)17-15-27)33(39)24-38(29-18-20-30(43-3)21-19-29)44(41,42)31-12-8-5-9-13-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)
InChIKeyJOOSXOAXBLCVAV-UHFFFAOYSA-N
MW678.65 g/mol
LogP5.82
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257650) has the molecular formula C34H36BrN3O5S and a molecular weight of 678.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257650
Molecular FormulaC34H36BrN3O5S
Molecular Weight678.65 g/mol
Exact Mass677.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36BrN3O5S/c1-25(2)36-34(40)32(22-26-10-6-4-7-11-26)37(23-27-14-16-28(35)17-15-27)33(39)24-38(29-18-20-30(43-3)21-19-29)44(41,42)31-12-8-5-9-13-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)
InChIKeyJOOSXOAXBLCVAV-UHFFFAOYSA-N
XLogP5.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195154
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527491
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257318
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695481
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257643
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100526006
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257775
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524565
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109605
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100548157
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173315
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067537

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257650) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is JOOSXOAXBLCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O5S/c1-25(2)36-34(40)32(22-26-10-6-4-7-11-26)37(23-27-14-16-28(35)17-15-27)33(39)24-38(29-18-20-30(43-3)21-19-29)44(41,42)31-12-8-5-9-13-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 678.65 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).