3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C12H18N4O4S — CID 115993592

IUPAC3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4S/c13-10-4-3-5-11(12(10)16(17)18)21(19,20)14-6-9-15-7-1-2-8-15/h3-5,14H,1-2,6-9,13H2
InChIKeyCCBYLMSOPIVIBI-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.55
Rot. Bonds6

About 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 115993592) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID115993592
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCCN2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4S/c13-10-4-3-5-11(12(10)16(17)18)21(19,20)14-6-9-15-7-1-2-8-15/h3-5,14H,1-2,6-9,13H2
InChIKeyCCBYLMSOPIVIBI-UHFFFAOYSA-N
XLogP0.55
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
2-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 61061706
2-amino-6-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55097806
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 115993592) is 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)NCCN2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is CCBYLMSOPIVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c13-10-4-3-5-11(12(10)16(17)18)21(19,20)14-6-9-15-7-1-2-8-15/h3-5,14H,1-2,6-9,13H2.
What are the key properties of 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 115993592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).