4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide

C21H27ClN2O4S — CID 43904618

IUPAC4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)13-5-6-21(25)23-16(2)17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyALCWNRAYZRHEJT-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.08
Rot. Bonds9

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

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 43904618) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID43904618
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)13-5-6-21(25)23-16(2)17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyALCWNRAYZRHEJT-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 125063442
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132739008

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide (CID 43904618) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is COc1ccc(C(C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is ALCWNRAYZRHEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-15-7-10-18(22)14-20(15)24(29(4,26)27)13-5-6-21(25)23-16(2)17-8-11-19(28-3)12-9-17/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide?
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 43904618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).