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

C26H36ClN3O5S — CID 125068543

IUPACN-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-8-10-22(27)11-9-21)25(31)7-6-16-30(36(5,33)34)23-12-14-24(35-4)15-13-23/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyFONKDGUWPPIBIS-HXUWFJFHSA-N
MW538.11 g/mol
LogP4.08
Rot. Bonds13

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

N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125068543) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125068543
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-8-10-22(27)11-9-21)25(31)7-6-16-30(36(5,33)34)23-12-14-24(35-4)15-13-23/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyFONKDGUWPPIBIS-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

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Related Compounds

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739006
N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082187
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082201
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100565817
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080566
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132739020
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730452
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684547
N-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132944113
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132944108

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125068543) is N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is FONKDGUWPPIBIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-8-10-22(27)11-9-21)25(31)7-6-16-30(36(5,33)34)23-12-14-24(35-4)15-13-23/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-chlorophenyl)methyl]-4-(4-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-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125068543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).