2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C35H36BrN3O5S — CID 133199053

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36BrN3O5S/c1-26(35(41)37-29-13-8-9-14-29)38(24-27-11-10-12-28(36)23-27)34(40)25-39(45(42,43)33-17-6-3-7-18-33)30-19-21-32(22-20-30)44-31-15-4-2-5-16-31/h2-7,10-12,15-23,26,29H,8-9,13-14,24-25H2,1H3,(H,37,41)
InChIKeyIXUDTZRKNRFHCY-UHFFFAOYSA-N
MW690.66 g/mol
LogP6.91
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133199053) has the molecular formula C35H36BrN3O5S and a molecular weight of 690.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133199053
Molecular FormulaC35H36BrN3O5S
Molecular Weight690.66 g/mol
Exact Mass689.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H36BrN3O5S/c1-26(35(41)37-29-13-8-9-14-29)38(24-27-11-10-12-28(36)23-27)34(40)25-39(45(42,43)33-17-6-3-7-18-33)30-19-21-32(22-20-30)44-31-15-4-2-5-16-31/h2-7,10-12,15-23,26,29H,8-9,13-14,24-25H2,1H3,(H,37,41)
InChIKeyIXUDTZRKNRFHCY-UHFFFAOYSA-N
XLogP6.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125092487
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125059030
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132642378
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196434
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125057518
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125091387
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061010
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125069272
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563118
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133199053) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is IXUDTZRKNRFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN3O5S/c1-26(35(41)37-29-13-8-9-14-29)38(24-27-11-10-12-28(36)23-27)34(40)25-39(45(42,43)33-17-6-3-7-18-33)30-19-21-32(22-20-30)44-31-15-4-2-5-16-31/h2-7,10-12,15-23,26,29H,8-9,13-14,24-25H2,1H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 690.66 g/mol, XLogP of 6.91, 12 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-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133199053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).