N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide

C15H20N2O5S — CID 125137446

IUPACN-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@]1(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO[C@@H]1C1CC1
InChIInChI=1S/C15H20N2O5S/c1-15(8-9-22-14(15)12-4-5-12)16-23(20,21)10-11-2-6-13(7-3-11)17(18)19/h2-3,6-7,12,14,16H,4-5,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyLYTMYJRGQBMQHJ-CABCVRRESA-N
MW340.40 g/mol
LogP1.97
Rot. Bonds6

About N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide

N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 125137446) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID125137446
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@]1(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO[C@@H]1C1CC1
InChIInChI=1S/C15H20N2O5S/c1-15(8-9-22-14(15)12-4-5-12)16-23(20,21)10-11-2-6-13(7-3-11)17(18)19/h2-3,6-7,12,14,16H,4-5,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyLYTMYJRGQBMQHJ-CABCVRRESA-N
XLogP1.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450275
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2,2-dichloro-N-[(4-nitrophenyl)methylsulfonyl]cyclopropane-1-carboxamide
CID 78895563
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
2-cyclopropyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxolan-3-amine
CID 104510248

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide (CID 125137446) is N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide is C[C@]1(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO[C@@H]1C1CC1.
What is the InChIKey of N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is LYTMYJRGQBMQHJ-CABCVRRESA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-15(8-9-22-14(15)12-4-5-12)16-23(20,21)10-11-2-6-13(7-3-11)17(18)19/h2-3,6-7,12,14,16H,4-5,8-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide?
N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 340.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-cyclopropyl-3-methyloxolan-3-yl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 125137446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).