1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide

C12H14N4O4S — CID 104624356

IUPAC1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C12H14N4O4S/c1-9(11-6-13-14-7-11)15-21(19,20)8-10-4-2-3-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3,(H,13,14)
InChIKeyYRORFSRBHMJWTC-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.50
Rot. Bonds6

About 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide

1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide (PubChem CID 104624356) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
PubChem CID104624356
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C12H14N4O4S/c1-9(11-6-13-14-7-11)15-21(19,20)8-10-4-2-3-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3,(H,13,14)
InChIKeyYRORFSRBHMJWTC-UHFFFAOYSA-N
XLogP1.50
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
1-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
CID 106216702
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217690
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 79529527
3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]butane-1-sulfonamide
CID 103854160
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 59537384
2-(2-aminophenyl)sulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]ethanesulfonamide
CID 106208337
2-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanesulfonamide
CID 106215347
2-(2-aminophenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanesulfonamide
CID 106208370

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide (CID 104624356) is 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide is CC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1cn[nH]c1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide?
The InChIKey is YRORFSRBHMJWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-9(11-6-13-14-7-11)15-21(19,20)8-10-4-2-3-5-12(10)16(17)18/h2-7,9,15H,8H2,1H3,(H,13,14).
What are the key properties of 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide?
1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 104624356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).