N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide

C15H23N3O4S — CID 97346124

IUPACN-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide
SMILESCN1CCC[C@H](CNS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17-9-2-3-14(12-17)11-16-23(21,22)10-8-13-4-6-15(7-5-13)18(19)20/h4-7,14,16H,2-3,8-12H2,1H3/t14-/m1/s1
InChIKeyIBMZBJYQPHFAOF-CQSZACIVSA-N
MW341.43 g/mol
LogP1.40
Rot. Bonds7

About N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide

N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide (PubChem CID 97346124) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide
PubChem CID97346124
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide
SMILESCN1CCC[C@H](CNS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17-9-2-3-14(12-17)11-16-23(21,22)10-8-13-4-6-15(7-5-13)18(19)20/h4-7,14,16H,2-3,8-12H2,1H3/t14-/m1/s1
InChIKeyIBMZBJYQPHFAOF-CQSZACIVSA-N
XLogP1.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
1-chloro-N-[(1-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 63666439
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
CID 42960358
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
CID 75451291
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenesulfonamide
CID 62655230
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide?
The IUPAC name of N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide (CID 97346124) is N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide?
The canonical SMILES for N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide is CN1CCC[C@H](CNS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide?
The InChIKey is IBMZBJYQPHFAOF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-17-9-2-3-14(12-17)11-16-23(21,22)10-8-13-4-6-15(7-5-13)18(19)20/h4-7,14,16H,2-3,8-12H2,1H3/t14-/m1/s1.
What are the key properties of N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide?
N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide is sourced from PubChem (CID 97346124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).