4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide

C21H27ClN2O5S — CID 133163003

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O5S/c1-15(19-14-18(28-2)10-11-20(19)29-3)23-21(25)9-6-12-24(30(4,26)27)17-8-5-7-16(22)13-17/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,25)
InChIKeyHBHQMUXTSVDNQM-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.78
Rot. Bonds10

About 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide (PubChem CID 133163003) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
PubChem CID133163003
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H27ClN2O5S/c1-15(19-14-18(28-2)10-11-20(19)29-3)23-21(25)9-6-12-24(30(4,26)27)17-8-5-7-16(22)13-17/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,25)
InChIKeyHBHQMUXTSVDNQM-UHFFFAOYSA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262978
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125087150
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100766570
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190834

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide (CID 133163003) is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide is COc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is HBHQMUXTSVDNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-15(19-14-18(28-2)10-11-20(19)29-3)23-21(25)9-6-12-24(30(4,26)27)17-8-5-7-16(22)13-17/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,25).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 454.98 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 133163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).