2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide

C21H26Cl2N2O3S — CID 133228988

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc(C(C)NC(=O)C(CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26Cl2N2O3S/c1-5-15-7-9-16(10-8-15)14(3)24-21(26)20(6-2)25(29(4,27)28)17-11-12-18(22)19(23)13-17/h7-14,20H,5-6H2,1-4H3,(H,24,26)
InChIKeyNJVIERXQSKQSHC-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.98
Rot. Bonds8

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide (PubChem CID 133228988) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
PubChem CID133228988
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc(C(C)NC(=O)C(CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26Cl2N2O3S/c1-5-15-7-9-16(10-8-15)14(3)24-21(26)20(6-2)25(29(4,27)28)17-11-12-18(22)19(23)13-17/h7-14,20H,5-6H2,1-4H3,(H,24,26)
InChIKeyNJVIERXQSKQSHC-UHFFFAOYSA-N
XLogP4.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
N-[1-(4-ethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133199519
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 125057311
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217428
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125085735

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide (CID 133228988) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide is CCc1ccc(C(C)NC(=O)C(CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide?
The InChIKey is NJVIERXQSKQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-5-15-7-9-16(10-8-15)14(3)24-21(26)20(6-2)25(29(4,27)28)17-11-12-18(22)19(23)13-17/h7-14,20H,5-6H2,1-4H3,(H,24,26).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide has a molecular weight of 457.42 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]butanamide is sourced from PubChem (CID 133228988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).