2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide

C27H29ClFN3O6S — CID 43900215

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H29ClFN3O6S/c1-36-25-10-8-22(16-26(25)37-2)39(34,35)32(21-7-9-24(29)23(28)15-21)18-27(33)30-17-19-3-5-20(6-4-19)31-11-13-38-14-12-31/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,33)
InChIKeyIXAPFNASTRPCNV-UHFFFAOYSA-N
MW578.06 g/mol
LogP3.84
Rot. Bonds10

About 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide (PubChem CID 43900215) has the molecular formula C27H29ClFN3O6S and a molecular weight of 578.06 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
PubChem CID43900215
Molecular FormulaC27H29ClFN3O6S
Molecular Weight578.06 g/mol
Exact Mass577.14
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H29ClFN3O6S/c1-36-25-10-8-22(16-26(25)37-2)39(34,35)32(21-7-9-24(29)23(28)15-21)18-27(33)30-17-19-3-5-20(6-4-19)31-11-13-38-14-12-31/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,33)
InChIKeyIXAPFNASTRPCNV-UHFFFAOYSA-N
XLogP3.84
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.06
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43901000
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767696
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30266645
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307425
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30273865

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide (CID 43900215) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide?
The InChIKey is IXAPFNASTRPCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O6S/c1-36-25-10-8-22(16-26(25)37-2)39(34,35)32(21-7-9-24(29)23(28)15-21)18-27(33)30-17-19-3-5-20(6-4-19)31-11-13-38-14-12-31/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,30,33).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide has a molecular weight of 578.06 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide is sourced from PubChem (CID 43900215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).