2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C33H40BrN3O5S2 — CID 133175087

IUPAC2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S2/c1-4-42-29-15-13-28(14-16-29)37(44(40,41)31-19-17-30(43-3)18-20-31)23-32(38)36(22-25-9-8-10-26(34)21-25)24(2)33(39)35-27-11-6-5-7-12-27/h8-10,13-21,24,27H,4-7,11-12,22-23H2,1-3H3,(H,35,39)
InChIKeyMNSZIEOPFSZVLI-UHFFFAOYSA-N
MW702.74 g/mol
LogP6.63
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175087) has the molecular formula C33H40BrN3O5S2 and a molecular weight of 702.74 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175087
Molecular FormulaC33H40BrN3O5S2
Molecular Weight702.74 g/mol
Exact Mass701.16
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S2/c1-4-42-29-15-13-28(14-16-29)37(44(40,41)31-19-17-30(43-3)18-20-31)23-32(38)36(22-25-9-8-10-26(34)21-25)24(2)33(39)35-27-11-6-5-7-12-27/h8-10,13-21,24,27H,4-7,11-12,22-23H2,1-3H3,(H,35,39)
InChIKeyMNSZIEOPFSZVLI-UHFFFAOYSA-N
XLogP6.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125069272
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101299
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211405
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226263
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562458
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061233
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132641921
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252961
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125051603
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199053
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125092487
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525131

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175087) is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is MNSZIEOPFSZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O5S2/c1-4-42-29-15-13-28(14-16-29)37(44(40,41)31-19-17-30(43-3)18-20-31)23-32(38)36(22-25-9-8-10-26(34)21-25)24(2)33(39)35-27-11-6-5-7-12-27/h8-10,13-21,24,27H,4-7,11-12,22-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 702.74 g/mol, XLogP of 6.63, 13 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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).