2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H37N3O4S — CID 132677881

IUPAC2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-22-14-9-10-15-24(22)29(34(6,32)33)18-25(30)28(17-21-13-11-12-20(5)16-21)23(8-2)26(31)27-19(3)4/h9-16,19,23H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyNZNGUYSQQOZXAL-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.66
Rot. Bonds11

About 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132677881) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132677881
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-22-14-9-10-15-24(22)29(34(6,32)33)18-25(30)28(17-21-13-11-12-20(5)16-21)23(8-2)26(31)27-19(3)4/h9-16,19,23H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyNZNGUYSQQOZXAL-UHFFFAOYSA-N
XLogP3.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132680162
(2R)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125049960
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535179
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132739124
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 125096534
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 100670857
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100671554
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125101922
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986604
N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132678019
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132943655
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132677881) is 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)C(CC)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is NZNGUYSQQOZXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-22-14-9-10-15-24(22)29(34(6,32)33)18-25(30)28(17-21-13-11-12-20(5)16-21)23(8-2)26(31)27-19(3)4/h9-16,19,23H,7-8,17-18H2,1-6H3,(H,27,31).
What are the key properties of 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132677881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).