N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H36ClN3O4S — CID 132683373

IUPACN-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36ClN3O4S/c1-6-21-11-15-24(16-12-21)30(35(5,33)34)17-7-8-25(31)29(20(4)26(32)28-19(2)3)18-22-9-13-23(27)14-10-22/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32)
InChIKeyAXRCVGVFVINJRZ-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.39
Rot. Bonds12

About N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132683373) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID132683373
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36ClN3O4S/c1-6-21-11-15-24(16-12-21)30(35(5,33)34)17-7-8-25(31)29(20(4)26(32)28-19(2)3)18-22-9-13-23(27)14-10-22/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32)
InChIKeyAXRCVGVFVINJRZ-UHFFFAOYSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684547
2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132685551
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646272
4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720230
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125069628
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100565817
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132944820
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100675447
N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 133226707
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132743720
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195393

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132683373) is N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is AXRCVGVFVINJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-6-21-11-15-24(16-12-21)30(35(5,33)34)17-7-8-25(31)29(20(4)26(32)28-19(2)3)18-22-9-13-23(27)14-10-22/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132683373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).