2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide

C27H29ClIN3O4S — CID 132698377

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClIN3O4S/c1-3-25(27(34)30-4-2)31(18-20-10-8-9-13-24(20)28)26(33)19-32(22-16-14-21(29)15-17-22)37(35,36)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,34)
InChIKeyHTKVAXSFHIAPBD-UHFFFAOYSA-N
MW653.97 g/mol
LogP5.08
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132698377) has the molecular formula C27H29ClIN3O4S and a molecular weight of 653.97 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132698377
Molecular FormulaC27H29ClIN3O4S
Molecular Weight653.97 g/mol
Exact Mass653.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClIN3O4S/c1-3-25(27(34)30-4-2)31(18-20-10-8-9-13-24(20)28)26(33)19-32(22-16-14-21(29)15-17-22)37(35,36)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,34)
InChIKeyHTKVAXSFHIAPBD-UHFFFAOYSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132691919
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132692339
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125071050
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546809
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697734
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132698377) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is HTKVAXSFHIAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClIN3O4S/c1-3-25(27(34)30-4-2)31(18-20-10-8-9-13-24(20)28)26(33)19-32(22-16-14-21(29)15-17-22)37(35,36)23-11-6-5-7-12-23/h5-17,25H,3-4,18-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 653.97 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132698377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).