N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide

C17H20N2O6S — CID 90498311

IUPACN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CC(C)(O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O6S/c1-17(20,11-13-3-7-15(25-2)8-4-13)12-18-26(23,24)16-9-5-14(6-10-16)19(21)22/h3-10,18,20H,11-12H2,1-2H3
InChIKeyHHAQDXHPURCCTN-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.88
Rot. Bonds8

About N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide

N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide (PubChem CID 90498311) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
PubChem CID90498311
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CC(C)(O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O6S/c1-17(20,11-13-3-7-15(25-2)8-4-13)12-18-26(23,24)16-9-5-14(6-10-16)19(21)22/h3-10,18,20H,11-12H2,1-2H3
InChIKeyHHAQDXHPURCCTN-UHFFFAOYSA-N
XLogP1.88
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-(2-hydroxy-3-methoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 90501117
N-(2-hydroxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 65112797
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71782074
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 97355105
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
4-fluoro-N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 95983001
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 66169697
N-(2-amino-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 115303620
N-[(E)-5-(4-methoxyphenyl)pent-4-enyl]-4-nitrobenzenesulfonamide
CID 135075303
4-methoxy-N-[2-(4-methoxyphenyl)-2-methylpropyl]benzenesulfonamide
CID 113090486

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide (CID 90498311) is N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide is COc1ccc(CC(C)(O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide?
The InChIKey is HHAQDXHPURCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-17(20,11-13-3-7-15(25-2)8-4-13)12-18-26(23,24)16-9-5-14(6-10-16)19(21)22/h3-10,18,20H,11-12H2,1-2H3.
What are the key properties of N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide?
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90498311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).