2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

C27H30BrN3O4S — CID 132691872

IUPAC2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30BrN3O4S/c1-4-29-27(33)21(3)30(18-22-8-6-5-7-9-22)26(32)19-31(24-14-12-23(28)13-15-24)36(34,35)25-16-10-20(2)11-17-25/h5-17,21H,4,18-19H2,1-3H3,(H,29,33)
InChIKeySGCBZROSKCCVNM-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.51
Rot. Bonds10

About 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132691872) has the molecular formula C27H30BrN3O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132691872
Molecular FormulaC27H30BrN3O4S
Molecular Weight572.53 g/mol
Exact Mass571.11
IUPAC Name2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30BrN3O4S/c1-4-29-27(33)21(3)30(18-22-8-6-5-7-9-22)26(32)19-31(24-14-12-23(28)13-15-24)36(34,35)25-16-10-20(2)11-17-25/h5-17,21H,4,18-19H2,1-3H3,(H,29,33)
InChIKeySGCBZROSKCCVNM-UHFFFAOYSA-N
XLogP4.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633194
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693762
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694037
2-[benzyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132695487
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132633191
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132683564
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132685481
(2R)-2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061520
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633415
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132683199
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132695334
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132686560

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132691872) is 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is SGCBZROSKCCVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4S/c1-4-29-27(33)21(3)30(18-22-8-6-5-7-9-22)26(32)19-31(24-14-12-23(28)13-15-24)36(34,35)25-16-10-20(2)11-17-25/h5-17,21H,4,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 572.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132691872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).