4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

C16H25N3O5S — CID 55542292

IUPAC4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCN(C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-12(2)18-9-7-13(8-10-18)17(3)25(22,23)14-5-6-16(24-4)15(11-14)19(20)21/h5-6,11-13H,7-10H2,1-4H3
InChIKeyDKRKJYRNINTIRC-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.10
Rot. Bonds6

About 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide

4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 55542292) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID55542292
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCN(C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-12(2)18-9-7-13(8-10-18)17(3)25(22,23)14-5-6-16(24-4)15(11-14)19(20)21/h5-6,11-13H,7-10H2,1-4H3
InChIKeyDKRKJYRNINTIRC-UHFFFAOYSA-N
XLogP2.10
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N,2-dimethyl-6-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55896190
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
3-amino-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 28517555
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide (CID 55542292) is 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C2CCN(C(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is DKRKJYRNINTIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-12(2)18-9-7-13(8-10-18)17(3)25(22,23)14-5-6-16(24-4)15(11-14)19(20)21/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide?
4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 371.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 55542292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).