N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

C13H19N3O4S — CID 119979084

IUPACN,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)C2CCNC2)c1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)13(10(9)2)21(19,20)15(3)11-6-7-14-8-11/h4-5,11,14H,6-8H2,1-3H3
InChIKeyHXKFAIRRSVDZGK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.19
Rot. Bonds4

About N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 119979084) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID119979084
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)C2CCNC2)c1C
InChIInChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)13(10(9)2)21(19,20)15(3)11-6-7-14-8-11/h4-5,11,14H,6-8H2,1-3H3
InChIKeyHXKFAIRRSVDZGK-UHFFFAOYSA-N
XLogP1.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994131
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978596
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855
2,6-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978751
N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 114281474

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (CID 119979084) is N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)C2CCNC2)c1C.
What is the InChIKey of N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is HXKFAIRRSVDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-4-5-12(16(17)18)13(10(9)2)21(19,20)15(3)11-6-7-14-8-11/h4-5,11,14H,6-8H2,1-3H3.
What are the key properties of N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 119979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).