N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

C13H18N2O5S — CID 115753903

IUPACN-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(O)CCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-6-11(15(17)18)7-12(10(9)2)21(19,20)14-8-13(16)4-3-5-13/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyXXGSOUFKWOQZDY-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.40
Rot. Bonds5

About N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 115753903) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID115753903
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(O)CCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-9-6-11(15(17)18)7-12(10(9)2)21(19,20)14-8-13(16)4-3-5-13/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyXXGSOUFKWOQZDY-UHFFFAOYSA-N
XLogP1.40
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.40
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-methyl-4-nitrobenzenesulfonamide
CID 115753946
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
5-amino-4-bromo-N-[(1-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 114626267
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 115753903) is N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2(O)CCC2)c1C.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is XXGSOUFKWOQZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-6-11(15(17)18)7-12(10(9)2)21(19,20)14-8-13(16)4-3-5-13/h6-7,14,16H,3-5,8H2,1-2H3.
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.40, 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]-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115753903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).