N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide

C24H29N3O3S2 — CID 46819861

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C24H29N3O3S2/c1-18-10-11-22(32(29,30)27-13-6-5-7-19(27)2)15-23(18)24(28)26-12-14-31-17-21-9-4-3-8-20(21)16-25/h3-4,8-11,15,19H,5-7,12-14,17H2,1-2H3,(H,26,28)
InChIKeySOMRSPPDHDRSAX-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.09
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 46819861) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID46819861
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C24H29N3O3S2/c1-18-10-11-22(32(29,30)27-13-6-5-7-19(27)2)15-23(18)24(28)26-12-14-31-17-21-9-4-3-8-20(21)16-25/h3-4,8-11,15,19H,5-7,12-14,17H2,1-2H3,(H,26,28)
InChIKeySOMRSPPDHDRSAX-UHFFFAOYSA-N
XLogP4.09
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.09
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

2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463183

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 46819861) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is SOMRSPPDHDRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-18-10-11-22(32(29,30)27-13-6-5-7-19(27)2)15-23(18)24(28)26-12-14-31-17-21-9-4-3-8-20(21)16-25/h3-4,8-11,15,19H,5-7,12-14,17H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 471.65 g/mol, XLogP of 4.09, 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]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46819861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).