N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C13H19N3O4S — CID 106606992

IUPACN,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-10-5-6-12(8-13(10)16(17)18)21(19,20)15(2)9-11-4-3-7-14-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyZEYKECLVYIGPKG-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.28
Rot. Bonds5

About N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106606992) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106606992
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-10-5-6-12(8-13(10)16(17)18)21(19,20)15(2)9-11-4-3-7-14-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3
InChIKeyZEYKECLVYIGPKG-UHFFFAOYSA-N
XLogP1.28
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.28
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

4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
N,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607033
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
N-methyl-4-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607107
4-chloro-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607116
1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
CID 81466211
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106606992) is N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2CCCN2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZEYKECLVYIGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-5-6-12(8-13(10)16(17)18)21(19,20)15(2)9-11-4-3-7-14-11/h5-6,8,11,14H,3-4,7,9H2,1-2H3.
What are the key properties of N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106606992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).