[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate

C21H21N3O7S2 — CID 86597124

IUPAC[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O7S2/c1-32(27,28)31-16-18-11-9-17(10-12-18)14-23(15-19-6-4-5-13-22-19)33(29,30)21-8-3-2-7-20(21)24(25)26/h2-13H,14-16H2,1H3
InChIKeyWHFPPCHHACWWMY-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.86
Rot. Bonds10

About [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate

[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate (PubChem CID 86597124) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate
PubChem CID86597124
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC Name[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O7S2/c1-32(27,28)31-16-18-11-9-17(10-12-18)14-23(15-19-6-4-5-13-22-19)33(29,30)21-8-3-2-7-20(21)24(25)26/h2-13H,14-16H2,1H3
InChIKeyWHFPPCHHACWWMY-UHFFFAOYSA-N
XLogP2.86
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 22018585
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-[[4-(hydroxymethyl)phenyl]methyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 110005953
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 10573603
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
5-(dimethylamino)-N,N-bis(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CID 102189253
2,4,6-trimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189250
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate (CID 86597124) is [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate?
The InChIKey is WHFPPCHHACWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c1-32(27,28)31-16-18-11-9-17(10-12-18)14-23(15-19-6-4-5-13-22-19)33(29,30)21-8-3-2-7-20(21)24(25)26/h2-13H,14-16H2,1H3.
What are the key properties of [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate?
[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate has a molecular weight of 491.55 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 86597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).