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

C14H21N3O6S2 — CID 39659066

IUPACN-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C14H21N3O6S2/c1-3-24(20,21)15-12-7-9-16(10-8-12)25(22,23)14-6-4-5-13(11(14)2)17(18)19/h4-6,12,15H,3,7-10H2,1-2H3
InChIKeyDJZCSGDLWOYWNZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.00
Rot. Bonds6

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

N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide (PubChem CID 39659066) has the molecular formula C14H21N3O6S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
PubChem CID39659066
Molecular FormulaC14H21N3O6S2
Molecular Weight391.47 g/mol
Exact Mass391.09
IUPAC NameN-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C14H21N3O6S2/c1-3-24(20,21)15-12-7-9-16(10-8-12)25(22,23)14-6-4-5-13(11(14)2)17(18)19/h4-6,12,15H,3,7-10H2,1-2H3
InChIKeyDJZCSGDLWOYWNZ-UHFFFAOYSA-N
XLogP1.00
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
CID 78862241
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide (CID 39659066) is N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide?
The InChIKey is DJZCSGDLWOYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S2/c1-3-24(20,21)15-12-7-9-16(10-8-12)25(22,23)14-6-4-5-13(11(14)2)17(18)19/h4-6,12,15H,3,7-10H2,1-2H3.
What are the key properties of N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide?
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 39659066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).