N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide

C16H19N3O4S — CID 75518555

IUPACN-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide
SMILESCC(c1ccncc1)N(C)S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-13(15-7-10-17-11-8-15)18(2)24(22,23)12-9-14-3-5-16(6-4-14)19(20)21/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeySNBCVVOHBGFDIC-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.56
Rot. Bonds7

About N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide

N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide (PubChem CID 75518555) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide
PubChem CID75518555
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide
SMILESCC(c1ccncc1)N(C)S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-13(15-7-10-17-11-8-15)18(2)24(22,23)12-9-14-3-5-16(6-4-14)19(20)21/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeySNBCVVOHBGFDIC-UHFFFAOYSA-N
XLogP2.56
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
N-ethyl-1-(4-nitrophenyl)-N-pyridin-4-ylmethanesulfonamide
CID 154750058
2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide
CID 99802853
4-nitropyridine;hydrate
CID 132647818
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 55913663
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
4-[(1S)-1-[methyl(2-pyridin-4-ylethyl)amino]ethyl]benzenesulfonamide
CID 35886705
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
CID 88747347

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The IUPAC name of N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide (CID 75518555) is N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The canonical SMILES for N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide is CC(c1ccncc1)N(C)S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The InChIKey is SNBCVVOHBGFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-13(15-7-10-17-11-8-15)18(2)24(22,23)12-9-14-3-5-16(6-4-14)19(20)21/h3-8,10-11,13H,9,12H2,1-2H3.
What are the key properties of N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide is sourced from PubChem (CID 75518555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).