N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C26H36ClN3O4S — CID 132731645

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H36ClN3O4S/c1-19-12-14-21(15-13-19)18-29(20(2)25(32)28-26(3,4)5)24(31)11-8-16-30(35(6,33)34)23-10-7-9-22(27)17-23/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32)
InChIKeyCHOLRHXAIQUPRF-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.53
Rot. Bonds10

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132731645) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132731645
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H36ClN3O4S/c1-19-12-14-21(15-13-19)18-29(20(2)25(32)28-26(3,4)5)24(31)11-8-16-30(35(6,33)34)23-10-7-9-22(27)17-23/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32)
InChIKeyCHOLRHXAIQUPRF-UHFFFAOYSA-N
XLogP4.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]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-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132735205
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125092022
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132626631
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132735204
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
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-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 132737334
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 132727800
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125110555
N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132733274

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132731645) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is CHOLRHXAIQUPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-19-12-14-21(15-13-19)18-29(20(2)25(32)28-26(3,4)5)24(31)11-8-16-30(35(6,33)34)23-10-7-9-22(27)17-23/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.53, 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]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132731645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).