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

C22H29ClN2O5S — CID 133264444

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O5S/c1-7-20(25(31(6,27)28)16-9-8-14(2)19(23)12-16)22(26)24-15(3)18-13-17(29-4)10-11-21(18)30-5/h8-13,15,20H,7H2,1-6H3,(H,24,26)
InChIKeyMOPYCEHFYJOZKF-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.09
Rot. Bonds9

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

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide (PubChem CID 133264444) has the molecular formula C22H29ClN2O5S and a molecular weight of 469.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
PubChem CID133264444
Molecular FormulaC22H29ClN2O5S
Molecular Weight469.00 g/mol
Exact Mass468.15
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O5S/c1-7-20(25(31(6,27)28)16-9-8-14(2)19(23)12-16)22(26)24-15(3)18-13-17(29-4)10-11-21(18)30-5/h8-13,15,20H,7H2,1-6H3,(H,24,26)
InChIKeyMOPYCEHFYJOZKF-UHFFFAOYSA-N
XLogP4.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 125057311
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
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
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide (CID 133264444) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide is CCC(C(=O)NC(C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is MOPYCEHFYJOZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O5S/c1-7-20(25(31(6,27)28)16-9-8-14(2)19(23)12-16)22(26)24-15(3)18-13-17(29-4)10-11-21(18)30-5/h8-13,15,20H,7H2,1-6H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 469.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 133264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).