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

C29H34IN3O5S — CID 132698508

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34IN3O5S/c1-4-18-31-29(35)27(5-2)32(20-22-10-9-11-25(19-22)38-3)28(34)21-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,31,35)
InChIKeyFPYFVQGDUXBXNY-UHFFFAOYSA-N
MW663.58 g/mol
LogP4.83
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132698508) 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-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132698508
Molecular FormulaC29H34IN3O5S
Molecular Weight663.58 g/mol
Exact Mass663.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34IN3O5S/c1-4-18-31-29(35)27(5-2)32(20-22-10-9-11-25(19-22)38-3)28(34)21-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,31,35)
InChIKeyFPYFVQGDUXBXNY-UHFFFAOYSA-N
XLogP4.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
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-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605078
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607860
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605020
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132758955
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100710131
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100605667
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132695857
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100610135
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550912
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550920
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225448
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132698508) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FPYFVQGDUXBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN3O5S/c1-4-18-31-29(35)27(5-2)32(20-22-10-9-11-25(19-22)38-3)28(34)21-33(24-16-14-23(30)15-17-24)39(36,37)26-12-7-6-8-13-26/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 663.58 g/mol, XLogP of 4.83, 13 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-propylbutanamide is sourced from PubChem (CID 132698508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).