[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

C15H17N3O4S2 — CID 120766034

IUPAC[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17N3O4S2/c16-8-12-9-17(10-13(12)11-4-2-1-3-5-11)24(21,22)15-7-6-14(23-15)18(19)20/h1-7,12-13H,8-10,16H2/t12-,13+/m1/s1
InChIKeyYBHPEXJDMSKTBY-OLZOCXBDSA-N
MW367.45 g/mol
LogP2.02
Rot. Bonds5

About [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120766034) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120766034
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17N3O4S2/c16-8-12-9-17(10-13(12)11-4-2-1-3-5-11)24(21,22)15-7-6-14(23-15)18(19)20/h1-7,12-13H,8-10,16H2/t12-,13+/m1/s1
InChIKeyYBHPEXJDMSKTBY-OLZOCXBDSA-N
XLogP2.02
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine (CID 120766034) is [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is YBHPEXJDMSKTBY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c16-8-12-9-17(10-13(12)11-4-2-1-3-5-11)24(21,22)15-7-6-14(23-15)18(19)20/h1-7,12-13H,8-10,16H2/t12-,13+/m1/s1.
What are the key properties of [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 367.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(5-nitrothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120766034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).