(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide

C20H30N4O5S — CID 40782800

IUPAC(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C20H30N4O5S/c1-3-21(4-2)20(25)16-8-7-11-22(15-16)18-10-9-17(24(26)27)14-19(18)30(28,29)23-12-5-6-13-23/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m1/s1
InChIKeyFFILNQDLXITOEF-MRXNPFEDSA-N
MW438.55 g/mol
LogP2.46
Rot. Bonds7

About (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide

(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (PubChem CID 40782800) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
PubChem CID40782800
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C20H30N4O5S/c1-3-21(4-2)20(25)16-8-7-11-22(15-16)18-10-9-17(24(26)27)14-19(18)30(28,29)23-12-5-6-13-23/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m1/s1
InChIKeyFFILNQDLXITOEF-MRXNPFEDSA-N
XLogP2.46
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
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

(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3332366
(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 92697390
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3264210

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (CID 40782800) is (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The InChIKey is FFILNQDLXITOEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-3-21(4-2)20(25)16-8-7-11-22(15-16)18-10-9-17(24(26)27)14-19(18)30(28,29)23-12-5-6-13-23/h9-10,14,16H,3-8,11-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 40782800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).