N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C18H20N2O5S — CID 90581236

IUPACN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(O)CCc2ccccc2C1
InChIInChI=1S/C18H20N2O5S/c1-13-6-7-16(20(22)23)10-17(13)26(24,25)19-12-18(21)9-8-14-4-2-3-5-15(14)11-18/h2-7,10,19,21H,8-9,11-12H2,1H3
InChIKeyUZNZQILFEFGPAK-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.10
Rot. Bonds5

About N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 90581236) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID90581236
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(O)CCc2ccccc2C1
InChIInChI=1S/C18H20N2O5S/c1-13-6-7-16(20(22)23)10-17(13)26(24,25)19-12-18(21)9-8-14-4-2-3-5-15(14)11-18/h2-7,10,19,21H,8-9,11-12H2,1H3
InChIKeyUZNZQILFEFGPAK-UHFFFAOYSA-N
XLogP2.10
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.10
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-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 97042676
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
N-[4-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methylsulfamoyl]-3-methylphenyl]acetamide
CID 90581245
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 90581247
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 90581195

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 90581236) is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(O)CCc2ccccc2C1.
What is the InChIKey of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UZNZQILFEFGPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-6-7-16(20(22)23)10-17(13)26(24,25)19-12-18(21)9-8-14-4-2-3-5-15(14)11-18/h2-7,10,19,21H,8-9,11-12H2,1H3.
What are the key properties of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 90581236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).