2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C27H29ClFN3O9S2 — CID 43901000

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29ClFN3O9S2/c1-38-24-8-5-19(42(34,35)31-10-12-41-13-11-31)15-23(24)30-27(33)17-32(18-4-7-22(29)21(28)14-18)43(36,37)20-6-9-25(39-2)26(16-20)40-3/h4-9,14-16H,10-13,17H2,1-3H3,(H,30,33)
InChIKeyKEDYPHBXFBHNEB-UHFFFAOYSA-N
MW658.13 g/mol
LogP3.36
Rot. Bonds11

About 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 43901000) has the molecular formula C27H29ClFN3O9S2 and a molecular weight of 658.13 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID43901000
Molecular FormulaC27H29ClFN3O9S2
Molecular Weight658.13 g/mol
Exact Mass657.10
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29ClFN3O9S2/c1-38-24-8-5-19(42(34,35)31-10-12-41-13-11-31)15-23(24)30-27(33)17-32(18-4-7-22(29)21(28)14-18)43(36,37)20-6-9-25(39-2)26(16-20)40-3/h4-9,14-16H,10-13,17H2,1-3H3,(H,30,33)
InChIKeyKEDYPHBXFBHNEB-UHFFFAOYSA-N
XLogP3.36
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43893702
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892818
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892727
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896030
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43895053
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 43900215
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43898486
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893310
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 43901000) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is KEDYPHBXFBHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O9S2/c1-38-24-8-5-19(42(34,35)31-10-12-41-13-11-31)15-23(24)30-27(33)17-32(18-4-7-22(29)21(28)14-18)43(36,37)20-6-9-25(39-2)26(16-20)40-3/h4-9,14-16H,10-13,17H2,1-3H3,(H,30,33).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 658.13 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43901000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).