(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide

C16H23N3O5S — CID 51933897

IUPAC(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O5S/c1-3-12(2)17-16(20)15-6-4-5-11-18(15)25(23,24)14-9-7-13(8-10-14)19(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyHAKBFOCDZLKEIP-SWLSCSKDSA-N
MW369.44 g/mol
LogP2.05
Rot. Bonds6

About (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide

(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 51933897) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
PubChem CID51933897
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O5S/c1-3-12(2)17-16(20)15-6-4-5-11-18(15)25(23,24)14-9-7-13(8-10-14)19(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyHAKBFOCDZLKEIP-SWLSCSKDSA-N
XLogP2.05
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.05
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

1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
CID 21364442
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023
1-(benzenesulfonyl)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]piperidine-2-carboxamide
CID 60573630
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide (CID 51933897) is (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide is CC[C@H](C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is HAKBFOCDZLKEIP-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-12(2)17-16(20)15-6-4-5-11-18(15)25(23,24)14-9-7-13(8-10-14)19(21)22/h7-10,12,15H,3-6,11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide?
(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 51933897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).