2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C16H23ClN2O3S2 — CID 78769070

IUPAC2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H23ClN2O3S2/c1-16(2,3)23-11-15(20)18-12-6-7-13(17)14(10-12)24(21,22)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyAFDGBMDDCUGMIG-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.59
Rot. Bonds5

About 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 78769070) has the molecular formula C16H23ClN2O3S2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID78769070
Molecular FormulaC16H23ClN2O3S2
Molecular Weight390.96 g/mol
Exact Mass390.08
IUPAC Name2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H23ClN2O3S2/c1-16(2,3)23-11-15(20)18-12-6-7-13(17)14(10-12)24(21,22)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyAFDGBMDDCUGMIG-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butylsulfanyl-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 78780498
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 55388279
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopent-2-en-1-ylacetamide
CID 17491419
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 112802201
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 60586066
2-[bis(prop-2-enyl)amino]-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 78822124
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55364569
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27929676
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 112789663
N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46616261
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686545

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 78769070) is 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CC(C)(C)SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is AFDGBMDDCUGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S2/c1-16(2,3)23-11-15(20)18-12-6-7-13(17)14(10-12)24(21,22)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 390.96 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 78769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).