N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

C13H18N2O5S — CID 103270306

IUPACN-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-2-5-12(7-13(9)15(17)18)21(19,20)14-8-10-3-4-11(16)6-10/h2,5,7,10-11,14,16H,3-4,6,8H2,1H3
InChIKeyPINBSSXTGSCJPS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.34
Rot. Bonds5

About N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 103270306) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID103270306
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-2-5-12(7-13(9)15(17)18)21(19,20)14-8-10-3-4-11(16)6-10/h2,5,7,10-11,14,16H,3-4,6,8H2,1H3
InChIKeyPINBSSXTGSCJPS-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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

4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270285
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
4-chloro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 54351747
N-[(3-hydroxycyclopentyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 103270305
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
3-chloro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270183
N-[4-[(3-hydroxycyclopentyl)methylsulfamoyl]phenyl]acetamide
CID 103270149
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
CID 66004912

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 103270306) is N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCC(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PINBSSXTGSCJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-2-5-12(7-13(9)15(17)18)21(19,20)14-8-10-3-4-11(16)6-10/h2,5,7,10-11,14,16H,3-4,6,8H2,1H3.
What are the key properties of N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 103270306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).