N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide

C17H20N2O5S — CID 90498603

IUPACN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-17(20,12-11-14-5-3-2-4-6-14)13-18-25(23,24)16-9-7-15(8-10-16)19(21)22/h2-10,18,20H,11-13H2,1H3
InChIKeyCLGMFLFSNKRXFD-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.26
Rot. Bonds8

About N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide

N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide (PubChem CID 90498603) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
PubChem CID90498603
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-17(20,12-11-14-5-3-2-4-6-14)13-18-25(23,24)16-9-7-15(8-10-16)19(21)22/h2-10,18,20H,11-13H2,1H3
InChIKeyCLGMFLFSNKRXFD-UHFFFAOYSA-N
XLogP2.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 90498631
3-chloro-4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498613
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
CID 90498311
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
3-[(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 17192905
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 66169697
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide (CID 90498603) is N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide is CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide?
The InChIKey is CLGMFLFSNKRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-17(20,12-11-14-5-3-2-4-6-14)13-18-25(23,24)16-9-7-15(8-10-16)19(21)22/h2-10,18,20H,11-13H2,1H3.
What are the key properties of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90498603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).