4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide

C16H23N3O6S — CID 67126637

IUPAC4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](N3CCOCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6S/c17-26(22,23)14-3-4-16(15(10-14)19(20)21)25-11-12-1-2-13(9-12)18-5-7-24-8-6-18/h3-4,10,12-13H,1-2,5-9,11H2,(H2,17,22,23)/t12-,13+/m0/s1
InChIKeyBQWLFJHVPAZLTJ-QWHCGFSZSA-N
MW385.44 g/mol
LogP1.12
Rot. Bonds6

About 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide

4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide (PubChem CID 67126637) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide
PubChem CID67126637
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](N3CCOCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O6S/c17-26(22,23)14-3-4-16(15(10-14)19(20)21)25-11-12-1-2-13(9-12)18-5-7-24-8-6-18/h3-4,10,12-13H,1-2,5-9,11H2,(H2,17,22,23)/t12-,13+/m0/s1
InChIKeyBQWLFJHVPAZLTJ-QWHCGFSZSA-N
XLogP1.12
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide (CID 67126637) is 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](N3CCOCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is BQWLFJHVPAZLTJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O6S/c17-26(22,23)14-3-4-16(15(10-14)19(20)21)25-11-12-1-2-13(9-12)18-5-7-24-8-6-18/h3-4,10,12-13H,1-2,5-9,11H2,(H2,17,22,23)/t12-,13+/m0/s1.
What are the key properties of 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide?
4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 385.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).