2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide

C21H27ClN2O4S — CID 132671749

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)16(2)21(25)23-13-5-6-17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyWRRMQUFZLCPMOM-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.56
Rot. Bonds9

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide (PubChem CID 132671749) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
PubChem CID132671749
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)16(2)21(25)23-13-5-6-17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyWRRMQUFZLCPMOM-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.56
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-(4-chloro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 4214527
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218795
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132670161
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 133229385
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 133229314
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(cyclohexylmethyl)propanamide
CID 125064270
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]propanamide
CID 132671407
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132672824
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3715471

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide (CID 132671749) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide is COc1ccc(CCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The InChIKey is WRRMQUFZLCPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)16(2)21(25)23-13-5-6-17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide is sourced from PubChem (CID 132671749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).