N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide

C24H29N3O4S — CID 24731104

IUPACN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H29N3O4S/c1-31-15-14-27(24(28)21-6-8-23(9-7-21)32(2,29)30)22-10-12-26(13-11-22)18-20-5-3-4-19(16-20)17-25/h3-9,16,22H,10-15,18H2,1-2H3
InChIKeyHOEJUBBDESBPAF-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.71
Rot. Bonds8

About N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide

N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide (PubChem CID 24731104) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
PubChem CID24731104
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
SMILESCOCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H29N3O4S/c1-31-15-14-27(24(28)21-6-8-23(9-7-21)32(2,29)30)22-10-12-26(13-11-22)18-20-5-3-4-19(16-20)17-25/h3-9,16,22H,10-15,18H2,1-2H3
InChIKeyHOEJUBBDESBPAF-UHFFFAOYSA-N
XLogP2.71
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 24731106
3-cyano-N-(2-methoxyethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 24732540
N-(2-methoxyethyl)-4-methylsulfonyl-N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]benzamide
CID 24732571
1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 24730757
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 24731097
N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110608
methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732494
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide
CID 42697200

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide (CID 24731104) is N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide is COCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide?
The InChIKey is HOEJUBBDESBPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-31-15-14-27(24(28)21-6-8-23(9-7-21)32(2,29)30)22-10-12-26(13-11-22)18-20-5-3-4-19(16-20)17-25/h3-9,16,22H,10-15,18H2,1-2H3.
What are the key properties of N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide?
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 24731104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).