4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide

C16H20N4O6S — CID 154801237

IUPAC4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2CCCO[C@H]2c2ccn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O6S/c1-25-12-4-5-15(14(9-12)20(21)22)27(23,24)18-10-11-3-2-8-26-16(11)13-6-7-17-19-13/h4-7,9,11,16,18H,2-3,8,10H2,1H3,(H,17,19)/t11-,16+/m0/s1
InChIKeySJJRKRCADMLZOV-MEDUHNTESA-N
MW396.43 g/mol
LogP1.77
Rot. Bonds7

About 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide

4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide (PubChem CID 154801237) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide
PubChem CID154801237
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2CCCO[C@H]2c2ccn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O6S/c1-25-12-4-5-15(14(9-12)20(21)22)27(23,24)18-10-11-3-2-8-26-16(11)13-6-7-17-19-13/h4-7,9,11,16,18H,2-3,8,10H2,1H3,(H,17,19)/t11-,16+/m0/s1
InChIKeySJJRKRCADMLZOV-MEDUHNTESA-N
XLogP1.77
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
4-methoxy-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]pyrimidin-2-amine
CID 154761492
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 51330572
4-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzenesulfonamide
CID 31071074
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
4-methoxy-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736436
4-methoxy-2-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970253
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide (CID 154801237) is 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@H]2CCCO[C@H]2c2ccn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide?
The InChIKey is SJJRKRCADMLZOV-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-25-12-4-5-15(14(9-12)20(21)22)27(23,24)18-10-11-3-2-8-26-16(11)13-6-7-17-19-13/h4-7,9,11,16,18H,2-3,8,10H2,1H3,(H,17,19)/t11-,16+/m0/s1.
What are the key properties of 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide?
4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide has a molecular weight of 396.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 154801237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).