2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C32H39Cl2N3O4S — CID 133256097

IUPAC2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C32H39Cl2N3O4S/c1-6-18-35-31(39)29(20-23-10-8-7-9-11-23)36(21-24-12-17-27(33)28(34)19-24)30(38)22-37(42(5,40)41)26-15-13-25(14-16-26)32(2,3)4/h7-17,19,29H,6,18,20-22H2,1-5H3,(H,35,39)
InChIKeyCDLJHZQQVFSIIV-UHFFFAOYSA-N
MW632.65 g/mol
LogP6.22
Rot. Bonds12

About 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133256097) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133256097
Molecular FormulaC32H39Cl2N3O4S
Molecular Weight632.65 g/mol
Exact Mass631.20
IUPAC Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C32H39Cl2N3O4S/c1-6-18-35-31(39)29(20-23-10-8-7-9-11-23)36(21-24-12-17-27(33)28(34)19-24)30(38)22-37(42(5,40)41)26-15-13-25(14-16-26)32(2,3)4/h7-17,19,29H,6,18,20-22H2,1-5H3,(H,35,39)
InChIKeyCDLJHZQQVFSIIV-UHFFFAOYSA-N
XLogP6.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256039
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100594055
N-butan-2-yl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259854
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251468
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689179
2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256068
(2R)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507594
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692144
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644059
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100692430
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255935

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133256097) is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is CDLJHZQQVFSIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S/c1-6-18-35-31(39)29(20-23-10-8-7-9-11-23)36(21-24-12-17-27(33)28(34)19-24)30(38)22-37(42(5,40)41)26-15-13-25(14-16-26)32(2,3)4/h7-17,19,29H,6,18,20-22H2,1-5H3,(H,35,39).
What are the key properties of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 632.65 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133256097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).