N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C27H37Cl2N3O4S — CID 132743702

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H37Cl2N3O4S/c1-18-10-11-19(2)24(15-18)32(37(7,35)36)14-8-9-25(33)31(20(3)26(34)30-27(4,5)6)17-21-12-13-22(28)23(29)16-21/h10-13,15-16,20H,8-9,14,17H2,1-7H3,(H,30,34)
InChIKeySPWVYTXUPRPKCZ-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.49
Rot. Bonds10

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132743702) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132743702
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H37Cl2N3O4S/c1-18-10-11-19(2)24(15-18)32(37(7,35)36)14-8-9-25(33)31(20(3)26(34)30-27(4,5)6)17-21-12-13-22(28)23(29)16-21/h10-13,15-16,20H,8-9,14,17H2,1-7H3,(H,30,34)
InChIKeySPWVYTXUPRPKCZ-UHFFFAOYSA-N
XLogP5.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide 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

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132748543
N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125104573
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132729716
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125103364
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507532
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132684505
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132735177
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132743702) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is SPWVYTXUPRPKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-18-10-11-19(2)24(15-18)32(37(7,35)36)14-8-9-25(33)31(20(3)26(34)30-27(4,5)6)17-21-12-13-22(28)23(29)16-21/h10-13,15-16,20H,8-9,14,17H2,1-7H3,(H,30,34).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).