N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide

C20H27N3O6S2 — CID 17311463

IUPACN-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O6S2/c1-15(2)13-22(14-16(3)4)31(28,29)18-11-9-17(10-12-18)21-30(26,27)20-8-6-5-7-19(20)23(24)25/h5-12,15-16,21H,13-14H2,1-4H3
InChIKeySOMDQFGGQDWYPH-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.70
Rot. Bonds10

About N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide

N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 17311463) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
PubChem CID17311463
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC NameN-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O6S2/c1-15(2)13-22(14-16(3)4)31(28,29)18-11-9-17(10-12-18)21-30(26,27)20-8-6-5-7-19(20)23(24)25/h5-12,15-16,21H,13-14H2,1-4H3
InChIKeySOMDQFGGQDWYPH-UHFFFAOYSA-N
XLogP3.70
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 997375
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 4146785
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide (CID 17311463) is N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is SOMDQFGGQDWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-15(2)13-22(14-16(3)4)31(28,29)18-11-9-17(10-12-18)21-30(26,27)20-8-6-5-7-19(20)23(24)25/h5-12,15-16,21H,13-14H2,1-4H3.
What are the key properties of N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 469.59 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 17311463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).