N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide

C13H18N2O5S — CID 114749790

IUPACN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(CCO)CC1
InChIInChI=1S/C13H18N2O5S/c1-10-2-3-11(15(17)18)8-12(10)21(19,20)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3
InChIKeyZAWDVMFSDDCJSK-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.34
Rot. Bonds7

About N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 114749790) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID114749790
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(CCO)CC1
InChIInChI=1S/C13H18N2O5S/c1-10-2-3-11(15(17)18)8-12(10)21(19,20)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3
InChIKeyZAWDVMFSDDCJSK-UHFFFAOYSA-N
XLogP1.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.34
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-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 114749847
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 114749790) is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(CCO)CC1.
What is the InChIKey of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZAWDVMFSDDCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-2-3-11(15(17)18)8-12(10)21(19,20)14-9-13(4-5-13)6-7-16/h2-3,8,14,16H,4-7,9H2,1H3.
What are the key properties of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114749790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).