(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide

C17H23N3O7S2 — CID 41144914

IUPAC(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O7S2/c1-18(15-7-9-28(24,25)12-15)17(21)13-4-3-8-19(11-13)29(26,27)16-6-2-5-14(10-16)20(22)23/h2,5-6,10,13,15H,3-4,7-9,11-12H2,1H3/t13-,15+/m1/s1
InChIKeySVJUVQHYIREBRU-HIFRSBDPSA-N
MW445.52 g/mol
LogP0.64
Rot. Bonds5

About (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 41144914) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID41144914
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O7S2/c1-18(15-7-9-28(24,25)12-15)17(21)13-4-3-8-19(11-13)29(26,27)16-6-2-5-14(10-16)20(22)23/h2,5-6,10,13,15H,3-4,7-9,11-12H2,1H3/t13-,15+/m1/s1
InChIKeySVJUVQHYIREBRU-HIFRSBDPSA-N
XLogP0.64
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 24624701
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-methoxyphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 25480352
N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 44825740
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 26707908
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
(3S)-1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 51617060

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide (CID 41144914) is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide is CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SVJUVQHYIREBRU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-18(15-7-9-28(24,25)12-15)17(21)13-4-3-8-19(11-13)29(26,27)16-6-2-5-14(10-16)20(22)23/h2,5-6,10,13,15H,3-4,7-9,11-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41144914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).