(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide

C16H21F2N3O6S — CID 51956527

IUPAC(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)C1
InChIInChI=1S/C16H21F2N3O6S/c1-2-8-28(25,26)20-7-3-4-11(10-20)15(22)19-13-9-12(21(23)24)5-6-14(13)27-16(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyAFYTXPLJPRNZLS-NSHDSACASA-N
MW421.42 g/mol
LogP2.59
Rot. Bonds8

About (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 51956527) has the molecular formula C16H21F2N3O6S and a molecular weight of 421.42 g/mol. Its IUPAC name is (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID51956527
Molecular FormulaC16H21F2N3O6S
Molecular Weight421.42 g/mol
Exact Mass421.11
IUPAC Name(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)C1
InChIInChI=1S/C16H21F2N3O6S/c1-2-8-28(25,26)20-7-3-4-11(10-20)15(22)19-13-9-12(21(23)24)5-6-14(13)27-16(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyAFYTXPLJPRNZLS-NSHDSACASA-N
XLogP2.59
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-N-(5-chloro-2-fluorophenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51955455
N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 41302269
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
N-naphthalen-1-yl-1-propylsulfonylpiperidine-3-carboxamide
CID 55647051
N-(2-hydroxy-5-nitrophenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 75392222
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
CID 133468119
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
(3R)-N-(3-chloro-4-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51941069

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 51956527) is (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC(F)F)C1.
What is the InChIKey of (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is AFYTXPLJPRNZLS-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F2N3O6S/c1-2-8-28(25,26)20-7-3-4-11(10-20)15(22)19-13-9-12(21(23)24)5-6-14(13)27-16(17)18/h5-6,9,11,16H,2-4,7-8,10H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51956527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).