(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine

C15H21N3O6S2 — CID 41213852

IUPAC(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O6S2/c19-18(20)15-10-13(26(23,24)17-7-2-1-3-8-17)4-5-14(15)16-12-6-9-25(21,22)11-12/h4-5,10,12,16H,1-3,6-9,11H2/t12-/m1/s1
InChIKeySDRYZIIIHHRCEI-GFCCVEGCSA-N
MW403.48 g/mol
LogP1.37
Rot. Bonds5

About (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine

(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 41213852) has the molecular formula C15H21N3O6S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID41213852
Molecular FormulaC15H21N3O6S2
Molecular Weight403.48 g/mol
Exact Mass403.09
IUPAC Name(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O6S2/c19-18(20)15-10-13(26(23,24)17-7-2-1-3-8-17)4-5-14(15)16-12-6-9-25(21,22)11-12/h4-5,10,12,16H,1-3,6-9,11H2/t12-/m1/s1
InChIKeySDRYZIIIHHRCEI-GFCCVEGCSA-N
XLogP1.37
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine (CID 41213852) is (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is SDRYZIIIHHRCEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O6S2/c19-18(20)15-10-13(26(23,24)17-7-2-1-3-8-17)4-5-14(15)16-12-6-9-25(21,22)11-12/h4-5,10,12,16H,1-3,6-9,11H2/t12-/m1/s1.
What are the key properties of (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine?
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 403.48 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 41213852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).