N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide

C22H28ClNO4S — CID 4177496

IUPACN-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H28ClNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25)
InChIKeySDZDFJKQPGOCAE-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.70
Rot. Bonds11

About N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide

N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide (PubChem CID 4177496) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide
PubChem CID4177496
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC NameN-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H28ClNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25)
InChIKeySDZDFJKQPGOCAE-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.70
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

1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
CID 19804452
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-phenoxybutanamide
CID 100521099
2-(4-butoxyanilino)-N-(1-phenylethyl)acetamide
CID 54820323
2-(2-chlorophenyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 27758673
3-(2-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 98697568
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 51292726
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
3-(4-ethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 108795767
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
4-[(2-chlorophenyl)methoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165582

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide (CID 4177496) is N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide is CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide?
The InChIKey is SDZDFJKQPGOCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-3-4-14-28-20-11-9-18(10-12-20)17(2)24-22(25)13-15-29(26,27)16-19-7-5-6-8-21(19)23/h5-12,17H,3-4,13-16H2,1-2H3,(H,24,25).
What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide?
N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide has a molecular weight of 437.99 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)ethyl]-3-[(2-chlorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 4177496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).