2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide

C30H36BrN3O4S — CID 132752940

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)24(4)33(19-18-25-10-7-6-8-11-25)29(35)21-34(27-13-9-12-26(31)20-27)39(37,38)28-16-14-22(2)15-17-28/h6-17,20,23-24H,5,18-19,21H2,1-4H3,(H,32,36)
InChIKeyPUAQJALUZKXJDD-UHFFFAOYSA-N
MW614.61 g/mol
LogP5.33
Rot. Bonds12

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide (PubChem CID 132752940) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
PubChem CID132752940
Molecular FormulaC30H36BrN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.16
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)24(4)33(19-18-25-10-7-6-8-11-25)29(35)21-34(27-13-9-12-26(31)20-27)39(37,38)28-16-14-22(2)15-17-28/h6-17,20,23-24H,5,18-19,21H2,1-4H3,(H,32,36)
InChIKeyPUAQJALUZKXJDD-UHFFFAOYSA-N
XLogP5.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078123
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132734956
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125067300
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125110354
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110353
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125095364
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125101406
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132745029
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132738242
(2R)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125050071
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132685493
(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722222

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide (CID 132752940) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
The InChIKey is PUAQJALUZKXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)24(4)33(19-18-25-10-7-6-8-11-25)29(35)21-34(27-13-9-12-26(31)20-27)39(37,38)28-16-14-22(2)15-17-28/h6-17,20,23-24H,5,18-19,21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide has a molecular weight of 614.61 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132752940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).