2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C26H25ClF3N3O6S2 — CID 43902144

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O6S2/c1-39-24-12-10-20(40(35,36)32-13-5-6-14-32)16-23(24)31-25(34)17-33(41(37,38)19-7-3-2-4-8-19)18-9-11-22(27)21(15-18)26(28,29)30/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,31,34)
InChIKeySUVSNIFWJNNMIM-UHFFFAOYSA-N
MW632.08 g/mol
LogP4.99
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43902144) has the molecular formula C26H25ClF3N3O6S2 and a molecular weight of 632.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID43902144
Molecular FormulaC26H25ClF3N3O6S2
Molecular Weight632.08 g/mol
Exact Mass631.08
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O6S2/c1-39-24-12-10-20(40(35,36)32-13-5-6-14-32)16-23(24)31-25(34)17-33(41(37,38)19-7-3-2-4-8-19)18-9-11-22(27)21(15-18)26(28,29)30/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,31,34)
InChIKeySUVSNIFWJNNMIM-UHFFFAOYSA-N
XLogP4.99
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.08
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43895053
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43901819
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43891904
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902176
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
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
2-(2-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219518
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 43902144) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is SUVSNIFWJNNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O6S2/c1-39-24-12-10-20(40(35,36)32-13-5-6-14-32)16-23(24)31-25(34)17-33(41(37,38)19-7-3-2-4-8-19)18-9-11-22(27)21(15-18)26(28,29)30/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,31,34).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 632.08 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43902144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).