N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide

C12H17N3O5S — CID 62372465

IUPACN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-13-21(18,19)10-2-3-12(11(6-10)15(16)17)20-8-9-4-5-14-7-9/h2-3,6,9,13-14H,4-5,7-8H2,1H3
InChIKeyMSMPZIGKPMZFQR-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.49
Rot. Bonds6

About N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide

N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide (PubChem CID 62372465) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
PubChem CID62372465
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-13-21(18,19)10-2-3-12(11(6-10)15(16)17)20-8-9-4-5-14-7-9/h2-3,6,9,13-14H,4-5,7-8H2,1H3
InChIKeyMSMPZIGKPMZFQR-UHFFFAOYSA-N
XLogP0.49
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.49
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

3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide (CID 62372465) is N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide?
The InChIKey is MSMPZIGKPMZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-13-21(18,19)10-2-3-12(11(6-10)15(16)17)20-8-9-4-5-14-7-9/h2-3,6,9,13-14H,4-5,7-8H2,1H3.
What are the key properties of N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide?
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 62372465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).