N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide

C12H16N2O5S — CID 115753946

IUPACN-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1(O)CCC1
InChIInChI=1S/C12H16N2O5S/c1-9-7-10(14(16)17)3-4-11(9)20(18,19)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyHLWMJVAKNDXYLF-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.10
Rot. Bonds5

About N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide

N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 115753946) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID115753946
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1(O)CCC1
InChIInChI=1S/C12H16N2O5S/c1-9-7-10(14(16)17)3-4-11(9)20(18,19)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyHLWMJVAKNDXYLF-UHFFFAOYSA-N
XLogP1.10
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.10
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-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
5-amino-4-bromo-N-[(1-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 114626267

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide (CID 115753946) is N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1(O)CCC1.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is HLWMJVAKNDXYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-7-10(14(16)17)3-4-11(9)20(18,19)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3.
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide?
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115753946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).