N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C27H30FN3O6S2 — CID 43900108

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O6S2/c1-37-22-12-16-24(17-13-22)39(35,36)31(26-9-5-4-8-25(26)28)20-27(32)29-21-10-14-23(15-11-21)38(33,34)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32)
InChIKeyRRDPPQXPHLBVES-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.23
Rot. Bonds9

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 43900108) has the molecular formula C27H30FN3O6S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID43900108
Molecular FormulaC27H30FN3O6S2
Molecular Weight575.68 g/mol
Exact Mass575.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O6S2/c1-37-22-12-16-24(17-13-22)39(35,36)31(26-9-5-4-8-25(26)28)20-27(32)29-21-10-14-23(15-11-21)38(33,34)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32)
InChIKeyRRDPPQXPHLBVES-UHFFFAOYSA-N
XLogP4.23
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 30264759
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3952309
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92685375
N-(4-ethylphenyl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30262115
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 43900926
N-[4-(cyanomethyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30265378
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30267910
2-(2-methoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1163326
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266194
N-(1,3-benzodioxol-5-yl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264821
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 30273400

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 43900108) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2F)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is RRDPPQXPHLBVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6S2/c1-37-22-12-16-24(17-13-22)39(35,36)31(26-9-5-4-8-25(26)28)20-27(32)29-21-10-14-23(15-11-21)38(33,34)30-18-6-2-3-7-19-30/h4-5,8-17H,2-3,6-7,18-20H2,1H3,(H,29,32).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 575.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43900108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).