N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C22H28ClFN2O5S2 — CID 30266645

IUPACN-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C22H28ClFN2O5S2/c1-22(2,3)32-11-10-25-21(27)14-26(15-6-8-18(24)17(23)12-15)33(28,29)16-7-9-19(30-4)20(13-16)31-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,27)
InChIKeyJAOUTWXFPVUSSU-UHFFFAOYSA-N
MW519.06 g/mol
LogP4.34
Rot. Bonds10

About N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 30266645) has the molecular formula C22H28ClFN2O5S2 and a molecular weight of 519.06 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID30266645
Molecular FormulaC22H28ClFN2O5S2
Molecular Weight519.06 g/mol
Exact Mass518.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C22H28ClFN2O5S2/c1-22(2,3)32-11-10-25-21(27)14-26(15-6-8-18(24)17(23)12-15)33(28,29)16-7-9-19(30-4)20(13-16)31-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,27)
InChIKeyJAOUTWXFPVUSSU-UHFFFAOYSA-N
XLogP4.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2286537
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 43899720
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 43900215
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 43901371
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 43899343
2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonyl-4-fluoroanilino)acetic acid
CID 100513350
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 30266645) is N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is JAOUTWXFPVUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O5S2/c1-22(2,3)32-11-10-25-21(27)14-26(15-6-8-18(24)17(23)12-15)33(28,29)16-7-9-19(30-4)20(13-16)31-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,27).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 519.06 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 30266645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).