4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide

C21H27ClN2O4S — CID 132671755

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OCC(C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-16-6-12-20(13-7-16)28-15-17(2)23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyWFVGNYYOFPGSMW-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.78
Rot. Bonds10

About 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide (PubChem CID 132671755) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
PubChem CID132671755
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OCC(C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-16-6-12-20(13-7-16)28-15-17(2)23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyWFVGNYYOFPGSMW-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125042890
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
CID 133219537
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43895852
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]acetamide
CID 30220437
2-(4-iodo-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897350
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897103
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897008
N-[1-(4-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901368
4-(2-methyl-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133202332
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide (CID 132671755) is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide is Cc1ccc(OCC(C)NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide?
The InChIKey is WFVGNYYOFPGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-16-6-12-20(13-7-16)28-15-17(2)23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,17H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 132671755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).