2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

C31H38BrN3O5S — CID 132756954

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-22(3)9-11-25)30(36)21-35(27-14-16-28(17-15-27)40-7-2)41(38,39)29-18-12-26(32)13-19-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyKUUBWZJDOQRTIS-UHFFFAOYSA-N
MW644.63 g/mol
LogP5.68
Rot. Bonds13

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132756954) 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]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132756954
Molecular FormulaC31H38BrN3O5S
Molecular Weight644.63 g/mol
Exact Mass643.17
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-22(3)9-11-25)30(36)21-35(27-14-16-28(17-15-27)40-7-2)41(38,39)29-18-12-26(32)13-19-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyKUUBWZJDOQRTIS-UHFFFAOYSA-N
XLogP5.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100544796
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102242
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100615271
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125086850
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100681686
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226461
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103825
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542540
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107876
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125108554
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100542457

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132756954) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is KUUBWZJDOQRTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-22(3)9-11-25)30(36)21-35(27-14-16-28(17-15-27)40-7-2)41(38,39)29-18-12-26(32)13-19-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 644.63 g/mol, XLogP of 5.68, 13 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]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132756954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).