2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide

C22H29ClN2O4S — CID 21097437

IUPAC2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)COc2ccc(C(C)(C)C)c(Cl)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-14-11-16(7-10-20(14)25-30(6,27)28)15(2)24-21(26)13-29-17-8-9-18(19(23)12-17)22(3,4)5/h7-12,15,25H,13H2,1-6H3,(H,24,26)
InChIKeyBQCYJUSCUSXHNY-UHFFFAOYSA-N
MW453.00 g/mol
LogP4.57
Rot. Bonds7

About 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide

2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide (PubChem CID 21097437) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
PubChem CID21097437
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)COc2ccc(C(C)(C)C)c(Cl)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-14-11-16(7-10-20(14)25-30(6,27)28)15(2)24-21(26)13-29-17-8-9-18(19(23)12-17)22(3,4)5/h7-12,15,25H,13H2,1-6H3,(H,24,26)
InChIKeyBQCYJUSCUSXHNY-UHFFFAOYSA-N
XLogP4.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 8751680
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43916161
2-(3,4-difluorophenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 24608166
N-[4-[1-(chloroamino)ethyl]-2-methylphenyl]methanesulfonamide
CID 89245904
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788075
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567361
2-(3,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326919
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567363
2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 35891231

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The IUPAC name of 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide (CID 21097437) is 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide is Cc1cc(C(C)NC(=O)COc2ccc(C(C)(C)C)c(Cl)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
The InChIKey is BQCYJUSCUSXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-14-11-16(7-10-20(14)25-30(6,27)28)15(2)24-21(26)13-29-17-8-9-18(19(23)12-17)22(3,4)5/h7-12,15,25H,13H2,1-6H3,(H,24,26).
What are the key properties of 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide?
2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide has a molecular weight of 453.00 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-chlorophenoxy)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]acetamide is sourced from PubChem (CID 21097437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).