N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide

C22H30N4O5S2 — CID 168940163

IUPACN-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide
SMILESC=CS(=O)(=O)NNC(=O)CN(C1CCN(C(C)c2cccc3ccccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O5S2/c1-4-33(30,31)24-23-22(27)16-26(32(3,28)29)19-12-14-25(15-13-19)17(2)20-11-7-9-18-8-5-6-10-21(18)20/h4-11,17,19,24H,1,12-16H2,2-3H3,(H,23,27)
InChIKeyIRBQSKXVRMMIRM-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.72
Rot. Bonds9

About N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide

N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide (PubChem CID 168940163) has the molecular formula C22H30N4O5S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide
PubChem CID168940163
Molecular FormulaC22H30N4O5S2
Molecular Weight494.64 g/mol
Exact Mass494.17
IUPAC NameN-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide
SMILESC=CS(=O)(=O)NNC(=O)CN(C1CCN(C(C)c2cccc3ccccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O5S2/c1-4-33(30,31)24-23-22(27)16-26(32(3,28)29)19-12-14-25(15-13-19)17(2)20-11-7-9-18-8-5-6-10-21(18)20/h4-11,17,19,24H,1,12-16H2,2-3H3,(H,23,27)
InChIKeyIRBQSKXVRMMIRM-UHFFFAOYSA-N
XLogP1.72
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)acetamide
CID 168940101
N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide
CID 168940016
2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide
CID 168940180
2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168940115
2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939979
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939991
methyl 2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetate
CID 168939839
2-[cyclopropyl(methylsulfonyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113147949
N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 176652835
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
methyl (E)-4-[[2-[[2-[3-methylbutanoyl-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
CID 168940035

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide (CID 168940163) is N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide is C=CS(=O)(=O)NNC(=O)CN(C1CCN(C(C)c2cccc3ccccc23)CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is IRBQSKXVRMMIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2/c1-4-33(30,31)24-23-22(27)16-26(32(3,28)29)19-12-14-25(15-13-19)17(2)20-11-7-9-18-8-5-6-10-21(18)20/h4-11,17,19,24H,1,12-16H2,2-3H3,(H,23,27).
What are the key properties of N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide?
N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 494.64 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethenylsulfonylhydrazinyl)-2-oxoethyl]-N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 168940163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).