N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H23N3O3S2 — CID 46819881

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESN#Cc1ccccc1CSCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O3S2/c22-15-18-5-1-2-6-19(18)16-28-14-11-23-21(25)17-7-9-20(10-8-17)29(26,27)24-12-3-4-13-24/h1-2,5-10H,3-4,11-14,16H2,(H,23,25)
InChIKeyREKPFAFECXSNMT-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.01
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46819881) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46819881
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESN#Cc1ccccc1CSCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O3S2/c22-15-18-5-1-2-6-19(18)16-28-14-11-23-21(25)17-7-9-20(10-8-17)29(26,27)24-12-3-4-13-24/h1-2,5-10H,3-4,11-14,16H2,(H,23,25)
InChIKeyREKPFAFECXSNMT-UHFFFAOYSA-N
XLogP3.01
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46653351
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46819861
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8967393
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
CID 24548866
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43920850

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 46819881) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is N#Cc1ccccc1CSCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is REKPFAFECXSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c22-15-18-5-1-2-6-19(18)16-28-14-11-23-21(25)17-7-9-20(10-8-17)29(26,27)24-12-3-4-13-24/h1-2,5-10H,3-4,11-14,16H2,(H,23,25).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46819881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).