2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

C27H29ClIN3O4S — CID 132643912

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClIN3O4S/c1-3-16-30-27(34)20(2)31(18-21-8-7-9-22(28)17-21)26(33)19-32(24-14-12-23(29)13-15-24)37(35,36)25-10-5-4-6-11-25/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,30,34)
InChIKeyIXKFWKFBJLYGSU-UHFFFAOYSA-N
MW653.97 g/mol
LogP5.08
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132643912) 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]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132643912
Molecular FormulaC27H29ClIN3O4S
Molecular Weight653.97 g/mol
Exact Mass653.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClIN3O4S/c1-3-16-30-27(34)20(2)31(18-21-8-7-9-22(28)17-21)26(33)19-32(24-14-12-23(29)13-15-24)37(35,36)25-10-5-4-6-11-25/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,30,34)
InChIKeyIXKFWKFBJLYGSU-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-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151360
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204862
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132634212
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151241
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504021
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613964
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132678935
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642344
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132647043
2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (CID 132643912) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IXKFWKFBJLYGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClIN3O4S/c1-3-16-30-27(34)20(2)31(18-21-8-7-9-22(28)17-21)26(33)19-32(24-14-12-23(29)13-15-24)37(35,36)25-10-5-4-6-11-25/h4-15,17,20H,3,16,18-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide 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]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132643912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).