(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate

C18H22N2O7S2 — CID 42949771

IUPAC(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate
SMILESCCC(C)c1ccccc1OS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O7S2/c1-5-13(2)15-8-6-7-9-17(15)27-29(25,26)18-11-10-14(12-16(18)20(21)22)28(23,24)19(3)4/h6-13H,5H2,1-4H3
InChIKeyHMLUTVGNNFHJRL-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.13
Rot. Bonds8

About (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate

(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate (PubChem CID 42949771) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate
PubChem CID42949771
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate
SMILESCCC(C)c1ccccc1OS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O7S2/c1-5-13(2)15-8-6-7-9-17(15)27-29(25,26)18-11-10-14(12-16(18)20(21)22)28(23,24)19(3)4/h6-13H,5H2,1-4H3
InChIKeyHMLUTVGNNFHJRL-UHFFFAOYSA-N
XLogP3.13
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
CID 39977787
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 63205710
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate?
The IUPAC name of (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate (CID 42949771) is (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate.
What is the SMILES notation for (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate?
The canonical SMILES for (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate is CCC(C)c1ccccc1OS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate?
The InChIKey is HMLUTVGNNFHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-5-13(2)15-8-6-7-9-17(15)27-29(25,26)18-11-10-14(12-16(18)20(21)22)28(23,24)19(3)4/h6-13H,5H2,1-4H3.
What are the key properties of (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate?
(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate has a molecular weight of 442.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate is sourced from PubChem (CID 42949771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).