2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H35ClN4O4S — CID 133256444

IUPAC2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C29H35ClN4O4S/c1-22(2)31-29(36)27(19-23-12-7-5-8-13-23)33(20-24-14-11-15-25(30)18-24)28(35)21-34(39(37,38)32(3)4)26-16-9-6-10-17-26/h5-18,22,27H,19-21H2,1-4H3,(H,31,36)
InChIKeyIIVLBVPYDUOGBA-UHFFFAOYSA-N
MW571.14 g/mol
LogP4.12
Rot. Bonds12

About 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133256444) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133256444
Molecular FormulaC29H35ClN4O4S
Molecular Weight571.14 g/mol
Exact Mass570.21
IUPAC Name2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C29H35ClN4O4S/c1-22(2)31-29(36)27(19-23-12-7-5-8-13-23)33(20-24-14-11-15-25(30)18-24)28(35)21-34(39(37,38)32(3)4)26-16-9-6-10-17-26/h5-18,22,27H,19-21H2,1-4H3,(H,31,36)
InChIKeyIIVLBVPYDUOGBA-UHFFFAOYSA-N
XLogP4.12
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.14
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195222
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256346
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256277
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-ethylpropanamide
CID 132616883
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195899
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219573
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256347
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064414
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536294
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076185
2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256306

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133256444) is 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is IIVLBVPYDUOGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-22(2)31-29(36)27(19-23-12-7-5-8-13-23)33(20-24-14-11-15-25(30)18-24)28(35)21-34(39(37,38)32(3)4)26-16-9-6-10-17-26/h5-18,22,27H,19-21H2,1-4H3,(H,31,36).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 571.14 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133256444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).