N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide

C13H17F2N3O5S — CID 133467929

IUPACN-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C13H17F2N3O5S/c1-24(21,22)16-9-4-6-17(7-5-9)11-3-2-10(18(19)20)8-12(11)23-13(14)15/h2-3,8-9,13,16H,4-7H2,1H3
InChIKeyBCKZMXCUMDJCRW-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.71
Rot. Bonds6

About N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide

N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide (PubChem CID 133467929) has the molecular formula C13H17F2N3O5S and a molecular weight of 365.36 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
PubChem CID133467929
Molecular FormulaC13H17F2N3O5S
Molecular Weight365.36 g/mol
Exact Mass365.09
IUPAC NameN-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C13H17F2N3O5S/c1-24(21,22)16-9-4-6-17(7-5-9)11-3-2-10(18(19)20)8-12(11)23-13(14)15/h2-3,8-9,13,16H,4-7H2,1H3
InChIKeyBCKZMXCUMDJCRW-UHFFFAOYSA-N
XLogP1.71
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
CID 133468119
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 87679317
4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
CID 133498676
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
CID 129181102
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-(methanesulfonamido)piperidin-1-yl]propanamide
CID 41331845

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide (CID 133467929) is N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1.
What is the InChIKey of N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is BCKZMXCUMDJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O5S/c1-24(21,22)16-9-4-6-17(7-5-9)11-3-2-10(18(19)20)8-12(11)23-13(14)15/h2-3,8-9,13,16H,4-7H2,1H3.
What are the key properties of N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide?
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 365.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 133467929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).