2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

C29H34IN3O5S — CID 132758413

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H34IN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-10-9-11-25(18-22)38-5)27(34)20-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyABWZHIITAVVJTJ-UHFFFAOYSA-N
MW663.58 g/mol
LogP4.83
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132758413) has the molecular formula C29H34IN3O5S and a molecular weight of 663.58 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132758413
Molecular FormulaC29H34IN3O5S
Molecular Weight663.58 g/mol
Exact Mass663.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C29H34IN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-10-9-11-25(18-22)38-5)27(34)20-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-18,21H,19-20H2,1-5H3,(H,31,35)
InChIKeyABWZHIITAVVJTJ-UHFFFAOYSA-N
XLogP4.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742313
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125059513
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061684
(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125061221
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132747490
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048372
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132750075
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132749753
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750067
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054278

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (CID 132758413) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is ABWZHIITAVVJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN3O5S/c1-21(28(35)31-29(2,3)4)32(19-22-10-9-11-25(18-22)38-5)27(34)20-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-18,21H,19-20H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 663.58 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132758413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).