N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C18H20Cl2N2O3S2 — CID 55335869

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESCC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O3S2/c1-12(13-4-6-15(19)16(20)10-13)21-17(23)11-14-5-7-18(26-14)27(24,25)22-8-2-3-9-22/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,21,23)
InChIKeySHUYYFSUAHGKQB-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.26
Rot. Bonds6

About N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 55335869) has the molecular formula C18H20Cl2N2O3S2 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID55335869
Molecular FormulaC18H20Cl2N2O3S2
Molecular Weight447.41 g/mol
Exact Mass446.03
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESCC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O3S2/c1-12(13-4-6-15(19)16(20)10-13)21-17(23)11-14-5-7-18(26-14)27(24,25)22-8-2-3-9-22/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,21,23)
InChIKeySHUYYFSUAHGKQB-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55336038
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 41184329
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-(3-chloro-2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35535192
N-(2-propan-2-ylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37133311
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55461169

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 55335869) is N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is CC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is SHUYYFSUAHGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3S2/c1-12(13-4-6-15(19)16(20)10-13)21-17(23)11-14-5-7-18(26-14)27(24,25)22-8-2-3-9-22/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,21,23).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 447.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 55335869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).