N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide

C14H20N2O5S — CID 97003937

IUPACN-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H]1CCC[C@]1(C)CO
InChIInChI=1S/C14H20N2O5S/c1-10-8-11(16(18)19)5-6-12(10)22(20,21)15-13-4-3-7-14(13,2)9-17/h5-6,8,13,15,17H,3-4,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyQGKIQRJQIRRWDZ-ZIAGYGMSSA-N
MW328.39 g/mol
LogP1.73
Rot. Bonds5

About N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide

N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 97003937) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID97003937
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H]1CCC[C@]1(C)CO
InChIInChI=1S/C14H20N2O5S/c1-10-8-11(16(18)19)5-6-12(10)22(20,21)15-13-4-3-7-14(13,2)9-17/h5-6,8,13,15,17H,3-4,7,9H2,1-2H3/t13-,14-/m1/s1
InChIKeyQGKIQRJQIRRWDZ-ZIAGYGMSSA-N
XLogP1.73
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.73
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-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
CID 114631548
2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
CID 97245643
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-amino-N-(2,2-dimethylcyclopentyl)-4-nitrobenzenesulfonamide
CID 79870556
2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
CID 79870393
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
[2-[[2-(difluoromethoxy)-5-nitrophenyl]methylamino]-1-methylcyclopentyl]methanol
CID 111468856
2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63663528
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide (CID 97003937) is N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H]1CCC[C@]1(C)CO.
What is the InChIKey of N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is QGKIQRJQIRRWDZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10-8-11(16(18)19)5-6-12(10)22(20,21)15-13-4-3-7-14(13,2)9-17/h5-6,8,13,15,17H,3-4,7,9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide?
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 97003937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).