N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide

C27H31N3O3S — CID 178110608

IUPACN-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
SMILESCOCCN(CC1CCCN(Cc2cccc(C#N)c2)C1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O3S/c1-33-15-14-30(34(31,32)27-12-11-25-9-2-3-10-26(25)17-27)21-24-8-5-13-29(20-24)19-23-7-4-6-22(16-23)18-28/h2-4,6-7,9-12,16-17,24H,5,8,13-15,19-21H2,1H3
InChIKeyLEKPYRNRULNXBT-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.26
Rot. Bonds9

About N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide

N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide (PubChem CID 178110608) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
PubChem CID178110608
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
SMILESCOCCN(CC1CCCN(Cc2cccc(C#N)c2)C1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O3S/c1-33-15-14-30(34(31,32)27-12-11-25-9-2-3-10-26(25)17-27)21-24-8-5-13-29(20-24)19-23-7-4-6-22(16-23)18-28/h2-4,6-7,9-12,16-17,24H,5,8,13-15,19-21H2,1H3
InChIKeyLEKPYRNRULNXBT-UHFFFAOYSA-N
XLogP4.26
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110603
N-[(1-benzylpiperidin-3-yl)methyl]-7-methoxy-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110631
N-(2-methoxyethyl)-N-[(1-prop-2-ynylpiperidin-3-yl)methyl]naphthalene-2-sulfonamide
CID 134133379
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 178110613
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-4-methylsulfonylbenzamide
CID 24731104
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
CID 139802151
N-[(1-benzylpiperidin-3-yl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 59098125
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 178110665
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide?
The IUPAC name of N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide (CID 178110608) is N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide?
The canonical SMILES for N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide is COCCN(CC1CCCN(Cc2cccc(C#N)c2)C1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide?
The InChIKey is LEKPYRNRULNXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-33-15-14-30(34(31,32)27-12-11-25-9-2-3-10-26(25)17-27)21-24-8-5-13-29(20-24)19-23-7-4-6-22(16-23)18-28/h2-4,6-7,9-12,16-17,24H,5,8,13-15,19-21H2,1H3.
What are the key properties of N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide?
N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 178110608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).