2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C23H31N3O5S — CID 133148845

IUPAC2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-18(23(28)24-15-14-19-10-12-21(31-3)13-11-19)26(16-20-8-6-5-7-9-20)22(27)17-25(2)32(4,29)30/h5-13,18H,14-17H2,1-4H3,(H,24,28)
InChIKeyAOPYZWDOCXAMIU-UHFFFAOYSA-N
MW461.58 g/mol
LogP1.66
Rot. Bonds11

About 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide

2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 133148845) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID133148845
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-18(23(28)24-15-14-19-10-12-21(31-3)13-11-19)26(16-20-8-6-5-7-9-20)22(27)17-25(2)32(4,29)30/h5-13,18H,14-17H2,1-4H3,(H,24,28)
InChIKeyAOPYZWDOCXAMIU-UHFFFAOYSA-N
XLogP1.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 125046161
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentylpropanamide
CID 133213477
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133238630
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214492
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213633
2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132676259
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563625

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 133148845) is 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is AOPYZWDOCXAMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-18(23(28)24-15-14-19-10-12-21(31-3)13-11-19)26(16-20-8-6-5-7-9-20)22(27)17-25(2)32(4,29)30/h5-13,18H,14-17H2,1-4H3,(H,24,28).
What are the key properties of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 461.58 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 133148845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).