N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide

C21H27ClN2O4S — CID 132671760

IUPACN-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCCc1ccccc1Cl)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-4-20(21(25)23-14-8-10-16-9-5-6-13-19(16)22)24(29(3,26)27)17-11-7-12-18(15-17)28-2/h5-7,9,11-13,15,20H,4,8,10,14H2,1-3H3,(H,23,25)
InChIKeyPZBSQNKLQUSBFW-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.64
Rot. Bonds10

About N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132671760) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID132671760
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC NameN-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCCCc1ccccc1Cl)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-4-20(21(25)23-14-8-10-16-9-5-6-13-19(16)22)24(29(3,26)27)17-11-7-12-18(15-17)28-2/h5-7,9,11-13,15,20H,4,8,10,14H2,1-3H3,(H,23,25)
InChIKeyPZBSQNKLQUSBFW-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.64
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

N-[3-(2-chlorophenyl)propyl]-2-(N-methylsulfonylanilino)butanamide
CID 132663421
N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132666868
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]butanamide
CID 132670026
N-(3,5-dichlorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132669279
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229418
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-chlorophenyl)propyl]propanamide
CID 132668690
N-(2-bromophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132672273
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)butanamide
CID 95118832
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 132674456
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955
(2S)-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569979
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 132671760) is N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide is CCC(C(=O)NCCCc1ccccc1Cl)N(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is PZBSQNKLQUSBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-4-20(21(25)23-14-8-10-16-9-5-6-13-19(16)22)24(29(3,26)27)17-11-7-12-18(15-17)28-2/h5-7,9,11-13,15,20H,4,8,10,14H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132671760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).