2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide

C31H38BrN3O5S — CID 132756967

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-6-40-27-16-14-26(15-17-27)35(41(38,39)28-18-12-25(32)13-19-28)22-29(36)34(21-20-24-10-8-7-9-11-24)23(2)30(37)33-31(3,4)5/h7-19,23H,6,20-22H2,1-5H3,(H,33,37)
InChIKeyHPVTUNPHQJYYFO-UHFFFAOYSA-N
MW644.63 g/mol
LogP5.42
Rot. Bonds12

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (PubChem CID 132756967) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
PubChem CID132756967
Molecular FormulaC31H38BrN3O5S
Molecular Weight644.63 g/mol
Exact Mass643.17
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-6-40-27-16-14-26(15-17-27)35(41(38,39)28-18-12-25(32)13-19-28)22-29(36)34(21-20-24-10-8-7-9-11-24)23(2)30(37)33-31(3,4)5/h7-19,23H,6,20-22H2,1-5H3,(H,33,37)
InChIKeyHPVTUNPHQJYYFO-UHFFFAOYSA-N
XLogP5.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125059508
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066742
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146190
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132635100
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125050149
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125079559
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125106645
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125088624
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632302

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (CID 132756967) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The InChIKey is HPVTUNPHQJYYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-6-40-27-16-14-26(15-17-27)35(41(38,39)28-18-12-25(32)13-19-28)22-29(36)34(21-20-24-10-8-7-9-11-24)23(2)30(37)33-31(3,4)5/h7-19,23H,6,20-22H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide has a molecular weight of 644.63 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).