4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C12H17N3O5S — CID 104982546

IUPAC4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9/h4-5,7,9,13-14H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyGGIRRXUTLDJHQB-VIFPVBQESA-N
MW315.35 g/mol
LogP0.63
Rot. Bonds5

About 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide

4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 104982546) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID104982546
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9/h4-5,7,9,13-14H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyGGIRRXUTLDJHQB-VIFPVBQESA-N
XLogP0.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
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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Related Compounds

4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964408
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685240
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 55682147
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 104982546) is 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is GGIRRXUTLDJHQB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-12-5-4-10(7-11(12)15(16)17)21(18,19)14-9-3-2-6-13-8-9/h4-5,7,9,13-14H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).