[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C19H23ClN2O8S2 — CID 42776978

IUPAC[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OS(C)(=O)=O
InChIInChI=1S/C19H23ClN2O8S2/c1-13(2)11-21(32(27,28)15-6-7-16(20)17(10-15)22(23)24)12-14-5-8-18(29-3)19(9-14)30-31(4,25)26/h5-10,13H,11-12H2,1-4H3
InChIKeyGOEYFPKANPXOSJ-UHFFFAOYSA-N
MW506.99 g/mol
LogP3.44
Rot. Bonds10

About [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 42776978) has the molecular formula C19H23ClN2O8S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID42776978
Molecular FormulaC19H23ClN2O8S2
Molecular Weight506.99 g/mol
Exact Mass506.06
IUPAC Name[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OS(C)(=O)=O
InChIInChI=1S/C19H23ClN2O8S2/c1-13(2)11-21(32(27,28)15-6-7-16(20)17(10-15)22(23)24)12-14-5-8-18(29-3)19(9-14)30-31(4,25)26/h5-10,13H,11-12H2,1-4H3
InChIKeyGOEYFPKANPXOSJ-UHFFFAOYSA-N
XLogP3.44
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 53.44
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

[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 42776979
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 42664989

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 42776978) is [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is GOEYFPKANPXOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O8S2/c1-13(2)11-21(32(27,28)15-6-7-16(20)17(10-15)22(23)24)12-14-5-8-18(29-3)19(9-14)30-31(4,25)26/h5-10,13H,11-12H2,1-4H3.
What are the key properties of [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 506.99 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 42776978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).