2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H31ClIN3O4S — CID 132645189

IUPAC2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31ClIN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-11-7-8-12-25(22)29)27(34)20-33(38(2,36)37)24-15-13-23(30)14-16-24/h4-16,26H,3,17-20H2,1-2H3,(H,31,35)
InChIKeyQTAKLXRRLPWORG-UHFFFAOYSA-N
MW668.00 g/mol
LogP4.88
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132645189) has the molecular formula C28H31ClIN3O4S and a molecular weight of 668.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132645189
Molecular FormulaC28H31ClIN3O4S
Molecular Weight668.00 g/mol
Exact Mass667.08
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31ClIN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-11-7-8-12-25(22)29)27(34)20-33(38(2,36)37)24-15-13-23(30)14-16-24/h4-16,26H,3,17-20H2,1-2H3,(H,31,35)
InChIKeyQTAKLXRRLPWORG-UHFFFAOYSA-N
XLogP4.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.00
LogP ≤ 54.88
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-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256039
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111216
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609044
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647312
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200666
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133258463
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100647270
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255657
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200670
(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100609457
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132630590

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132645189) is 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is QTAKLXRRLPWORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClIN3O4S/c1-3-17-31-28(35)26(18-21-9-5-4-6-10-21)32(19-22-11-7-8-12-25(22)29)27(34)20-33(38(2,36)37)24-15-13-23(30)14-16-24/h4-16,26H,3,17-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 668.00 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132645189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).