N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C23H27N3O4S — CID 142630155

IUPACN-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC(COCc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-4-10-22(11-5-18)31(28,29)25-14-23(27)26-12-2-3-21(15-26)17-30-16-20-8-6-19(13-24)7-9-20/h4-11,21,25H,2-3,12,14-17H2,1H3
InChIKeyMPGWMPKEQKJQEH-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 142630155) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID142630155
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC(COCc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-18-4-10-22(11-5-18)31(28,29)25-14-23(27)26-12-2-3-21(15-26)17-30-16-20-8-6-19(13-24)7-9-20/h4-11,21,25H,2-3,12,14-17H2,1H3
InChIKeyMPGWMPKEQKJQEH-UHFFFAOYSA-N
XLogP2.60
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]naphthalene-2-sulfonamide
CID 142630208
3-amino-N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 142630198
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide
CID 86959111
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
4-tert-butyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995708
4-(cyclopentylmethoxymethyl)benzonitrile
CID 66323484

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 142630155) is N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC(COCc3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is MPGWMPKEQKJQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-18-4-10-22(11-5-18)31(28,29)25-14-23(27)26-12-2-3-21(15-26)17-30-16-20-8-6-19(13-24)7-9-20/h4-11,21,25H,2-3,12,14-17H2,1H3.
What are the key properties of N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 142630155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).