3-pyrrolidin-1-ylsulfonylaniline

C10H14N2O2S — CID 2794790

IUPAC3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C10H14N2O2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2
InChIKeyPNMVTNBCFFLBNV-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.05
Rot. Bonds2

About 3-pyrrolidin-1-ylsulfonylaniline

3-pyrrolidin-1-ylsulfonylaniline (PubChem CID 2794790) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonylaniline
PubChem CID2794790
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C10H14N2O2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2
InChIKeyPNMVTNBCFFLBNV-UHFFFAOYSA-N
XLogP1.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonamide, 3-amino-
CID 7377
Benzenesulfonamide, 3-amino-N-phenyl-
CID 66454
4-amino-N,N-diethylbenzene-1-sulfonamide
CID 95067
2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide
CID 116814
1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
4-(Pyrrolidine-1-sulfonyl)aniline
CID 535805
Benzenesulfonamide, 4-amino-N,N-dimethyl-
CID 74369
4-amino-N-propylbenzenesulfonamide
CID 2065546
3-amino-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide
CID 3258067
3-amino-N,N-dimethylbenzene-1-sulfonamide
CID 235520
4-(Piperidine-1-sulfonyl)aniline
CID 236648
4-Amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide
CID 344191

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 3-pyrrolidin-1-ylsulfonylaniline (CID 2794790) is 3-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonylaniline is Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is PNMVTNBCFFLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7,11H2.
What are the key properties of 3-pyrrolidin-1-ylsulfonylaniline?
3-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 226.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 2794790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).