4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide

C21H27ClN2O5S — CID 19062098

IUPAC4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(CN(C)C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O5S/c1-23(15-16-7-10-18(28-2)11-8-16)21(25)6-5-13-24(30(4,26)27)17-9-12-20(29-3)19(22)14-17/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeyCPTWEPINQASLEZ-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.56
Rot. Bonds10

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 19062098) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID19062098
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccc(CN(C)C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O5S/c1-23(15-16-7-10-18(28-2)11-8-16)21(25)6-5-13-24(30(4,26)27)17-9-12-20(29-3)19(22)14-17/h7-12,14H,5-6,13,15H2,1-4H3
InChIKeyCPTWEPINQASLEZ-UHFFFAOYSA-N
XLogP3.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132686282
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621079
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506772
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132634512
N-benzyl-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1098087
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 99959166
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055901
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 100563398
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132688833
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 132744153

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide (CID 19062098) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide is COc1ccc(CN(C)C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is CPTWEPINQASLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-23(15-16-7-10-18(28-2)11-8-16)21(25)6-5-13-24(30(4,26)27)17-9-12-20(29-3)19(22)14-17/h7-12,14H,5-6,13,15H2,1-4H3.
What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 454.98 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 19062098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).