N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C21H28N2O4S — CID 3772133

IUPACN-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-18-9-11-20(12-10-18)28(25,26)23(15-13-19-7-4-3-5-8-19)17-21(24)22-14-6-16-27-2/h3-5,7-12H,6,13-17H2,1-2H3,(H,22,24)
InChIKeyHMANJSANAYAXKD-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.38
Rot. Bonds11

About N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 3772133) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
PubChem CID3772133
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-18-9-11-20(12-10-18)28(25,26)23(15-13-19-7-4-3-5-8-19)17-21(24)22-14-6-16-27-2/h3-5,7-12H,6,13-17H2,1-2H3,(H,22,24)
InChIKeyHMANJSANAYAXKD-UHFFFAOYSA-N
XLogP2.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 3772133) is N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The InChIKey is HMANJSANAYAXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-18-9-11-20(12-10-18)28(25,26)23(15-13-19-7-4-3-5-8-19)17-21(24)22-14-6-16-27-2/h3-5,7-12H,6,13-17H2,1-2H3,(H,22,24).
What are the key properties of N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 404.53 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 3772133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).