N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide

C13H18N2O5S — CID 62522303

IUPACN-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(CO)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-10-4-5-11(8-12(10)15(17)18)21(19,20)14-13(9-16)6-2-3-7-13/h4-5,8,14,16H,2-3,6-7,9H2,1H3
InChIKeyBTVRZGMGJUPEMW-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.49
Rot. Bonds5

About N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide

N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 62522303) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID62522303
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(CO)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-10-4-5-11(8-12(10)15(17)18)21(19,20)14-13(9-16)6-2-3-7-13/h4-5,8,14,16H,2-3,6-7,9H2,1H3
InChIKeyBTVRZGMGJUPEMW-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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

[1-[(4-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62523971
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
4-bromo-N-[1-(hydroxymethyl)cyclopropyl]-3-methylbenzenesulfonamide
CID 115902821
4-ethyl-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082213
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-N-[1-(hydroxymethyl)cyclobutyl]-1-N-methylbenzene-1,4-disulfonamide
CID 115903007
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[1-(hydroxymethyl)cyclobutyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 115903060
2-chloro-5-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoic acid
CID 62518568
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844866

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide (CID 62522303) is N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2(CO)CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BTVRZGMGJUPEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-4-5-11(8-12(10)15(17)18)21(19,20)14-13(9-16)6-2-3-7-13/h4-5,8,14,16H,2-3,6-7,9H2,1H3.
What are the key properties of N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62522303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).