3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

C12H17N3O5S — CID 119978738

IUPAC3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-14(9-5-6-13-8-9)21(18,19)10-3-4-11(15(16)17)12(7-10)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeySCSKLYFMDXAYLE-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds5

About 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 119978738) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID119978738
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-14(9-5-6-13-8-9)21(18,19)10-3-4-11(15(16)17)12(7-10)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeySCSKLYFMDXAYLE-UHFFFAOYSA-N
XLogP0.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
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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Related Compounds

N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60807173
N-methyl-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 44592154

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (CID 119978738) is 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is COc1cc(S(=O)(=O)N(C)C2CCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is SCSKLYFMDXAYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-14(9-5-6-13-8-9)21(18,19)10-3-4-11(15(16)17)12(7-10)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 119978738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).