2-nitro-3-pyrrolidin-1-ylsulfonylaniline

C10H13N3O4S — CID 112675256

IUPAC2-nitro-3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c11-8-4-3-5-9(10(8)13(14)15)18(16,17)12-6-1-2-7-12/h3-5H,1-2,6-7,11H2
InChIKeyFIQADMDAMHDNCT-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.96
Rot. Bonds3

About 2-nitro-3-pyrrolidin-1-ylsulfonylaniline

2-nitro-3-pyrrolidin-1-ylsulfonylaniline (PubChem CID 112675256) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-nitro-3-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name2-nitro-3-pyrrolidin-1-ylsulfonylaniline
PubChem CID112675256
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-nitro-3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4S/c11-8-4-3-5-9(10(8)13(14)15)18(16,17)12-6-1-2-7-12/h3-5H,1-2,6-7,11H2
InChIKeyFIQADMDAMHDNCT-UHFFFAOYSA-N
XLogP0.96
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
[2-nitro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]hydrazine
CID 115992827

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 2-nitro-3-pyrrolidin-1-ylsulfonylaniline (CID 112675256) is 2-nitro-3-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 2-nitro-3-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 2-nitro-3-pyrrolidin-1-ylsulfonylaniline is Nc1cccc(S(=O)(=O)N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is FIQADMDAMHDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-8-4-3-5-9(10(8)13(14)15)18(16,17)12-6-1-2-7-12/h3-5H,1-2,6-7,11H2.
What are the key properties of 2-nitro-3-pyrrolidin-1-ylsulfonylaniline?
2-nitro-3-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 271.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 112675256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).