N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H36ClN3O5S — CID 125088822

IUPACN-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-8-11-22(27)16-21)25(31)14-9-15-30(36(5,33)34)23-12-6-7-13-24(23)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyVUCVTDHGQBGVJY-HXUWFJFHSA-N
MW538.11 g/mol
LogP4.08
Rot. Bonds13

About N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125088822) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125088822
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-8-11-22(27)16-21)25(31)14-9-15-30(36(5,33)34)23-12-6-7-13-24(23)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyVUCVTDHGQBGVJY-HXUWFJFHSA-N
XLogP4.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]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-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100718375
N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133205043
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715394
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714409
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
N-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132944111
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132620459
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100503351
N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502442
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082950
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100718354
N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125108032

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125088822) is N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is VUCVTDHGQBGVJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-8-11-22(27)16-21)25(31)14-9-15-30(36(5,33)34)23-12-6-7-13-24(23)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 538.11 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125088822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).