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

C26H36ClN3O5S — CID 132735628

IUPACN-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-6-7-13-24(21)27)25(31)14-9-15-30(36(5,33)34)22-11-8-12-23(16-22)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32)
InChIKeyQZPPGDSSZKCEKA-UHFFFAOYSA-N
MW538.11 g/mol
LogP4.08
Rot. Bonds13

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

N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132735628) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132735628
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-6-7-13-24(21)27)25(31)14-9-15-30(36(5,33)34)22-11-8-12-23(16-22)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32)
InChIKeyQZPPGDSSZKCEKA-UHFFFAOYSA-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

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Related Compounds

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073901
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132679499
N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132744122
2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132747599
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132744683
(2S)-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569979
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125081351
N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192627
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696736
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071839
N-[(2-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132679187

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132735628) is N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is QZPPGDSSZKCEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-10-6-7-13-24(21)27)25(31)14-9-15-30(36(5,33)34)22-11-8-12-23(16-22)35-4/h6-8,10-13,16,19-20H,9,14-15,17-18H2,1-5H3,(H,28,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[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-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).