N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C25H35N3O4S — CID 132723351

IUPACN-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-7-16-26-25(30)21(4)27(17-22-11-9-8-10-20(22)3)24(29)18-28(33(5,31)32)23-14-12-19(2)13-15-23/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyOFDVJSPNXKQZQQ-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.40
Rot. Bonds11

About N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132723351) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132723351
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-7-16-26-25(30)21(4)27(17-22-11-9-8-10-20(22)3)24(29)18-28(33(5,31)32)23-14-12-19(2)13-15-23/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyOFDVJSPNXKQZQQ-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739153
N-butyl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132741678
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132731633
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132726590
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132731703
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740711
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944669
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132727818
N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132702900
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945629

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132723351) is N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is OFDVJSPNXKQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-6-7-16-26-25(30)21(4)27(17-22-11-9-8-10-20(22)3)24(29)18-28(33(5,31)32)23-14-12-19(2)13-15-23/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30).
What are the key properties of N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 473.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132723351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).