2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide

C32H40BrN3O5S — CID 132758053

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H40BrN3O5S/c1-7-29(31(38)34-32(4,5)6)35(21-24-11-9-10-23(3)20-24)30(37)22-36(26-14-16-27(17-15-26)41-8-2)42(39,40)28-18-12-25(33)13-19-28/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38)
InChIKeyTWPHTYSCAKPHCF-UHFFFAOYSA-N
MW658.66 g/mol
LogP6.07
Rot. Bonds12

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132758053) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132758053
Molecular FormulaC32H40BrN3O5S
Molecular Weight658.66 g/mol
Exact Mass657.19
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H40BrN3O5S/c1-7-29(31(38)34-32(4,5)6)35(21-24-11-9-10-23(3)20-24)30(37)22-36(26-14-16-27(17-15-26)41-8-2)42(39,40)28-18-12-25(33)13-19-28/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38)
InChIKeyTWPHTYSCAKPHCF-UHFFFAOYSA-N
XLogP6.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125058208
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132758046
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125052526
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637273
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637270
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132742320
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758052
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132647360
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755143
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192917
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111563
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132758053) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(CC)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]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is TWPHTYSCAKPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-7-29(31(38)34-32(4,5)6)35(21-24-11-9-10-23(3)20-24)30(37)22-36(26-14-16-27(17-15-26)41-8-2)42(39,40)28-18-12-25(33)13-19-28/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 658.66 g/mol, XLogP of 6.07, 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]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132758053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).