2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

C23H31N3O4S — CID 132715625

IUPAC2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-4-5-16-24-23(28)19(2)25(17-20-12-8-6-9-13-20)22(27)18-26(31(3,29)30)21-14-10-7-11-15-21/h6-15,19H,4-5,16-18H2,1-3H3,(H,24,28)
InChIKeyKQPQLWVVYASZTM-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.79
Rot. Bonds11

About 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 132715625) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID132715625
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-4-5-16-24-23(28)19(2)25(17-20-12-8-6-9-13-20)22(27)18-26(31(3,29)30)21-14-10-7-11-15-21/h6-15,19H,4-5,16-18H2,1-3H3,(H,24,28)
InChIKeyKQPQLWVVYASZTM-UHFFFAOYSA-N
XLogP2.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.79
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-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132669333
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132732348
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132729354
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 132729137
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132678935
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132723351
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 132715625) is 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is KQPQLWVVYASZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-5-16-24-23(28)19(2)25(17-20-12-8-6-9-13-20)22(27)18-26(31(3,29)30)21-14-10-7-11-15-21/h6-15,19H,4-5,16-18H2,1-3H3,(H,24,28).
What are the key properties of 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 445.59 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132715625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).