4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline

C13H20N2O2S — CID 54593291

IUPAC4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCN2CCCC2)cc1
InChIInChI=1S/C13H20N2O2S/c14-12-4-6-13(7-5-12)18(16,17)11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11,14H2
InChIKeyAIEBBVBTJPAIFG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.53
Rot. Bonds5

About 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline

4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline (PubChem CID 54593291) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
PubChem CID54593291
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCN2CCCC2)cc1
InChIInChI=1S/C13H20N2O2S/c14-12-4-6-13(7-5-12)18(16,17)11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11,14H2
InChIKeyAIEBBVBTJPAIFG-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N,N-diethylbenzene-1-sulfonamide
CID 95067
4-(Ethylsulfonyl)benzenamine
CID 22795
4-(Pyrrolidine-1-sulfonyl)aniline
CID 535805
Thiol-aryl sulfone, 16
CID 25138254
3-(4-Amino-benzenesulfonyl)-propionitrile
CID 1712347
4-(Ethanesulfonyl)aniline hydrochloride
CID 16196295
4-(2-Diethylaminoethylsulfonyl)-aniline
CID 414214
N-[4-(1-piperidinylsulfonyl)phenyl]-2-thiophenesulfonamide
CID 1092315
1-(4-((Trifluoromethyl)sulfonyl)phenyl)pyrrolidine
CID 2190063
N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 2928889
N-[4-(azepan-1-ylsulfonyl)phenyl]thiophene-2-sulfonamide
CID 1021996
N-phenyl-2-pyrrolidin-1-ylethanesulfonamide
CID 76310309

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline?
The IUPAC name of 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline (CID 54593291) is 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCCN2CCCC2)cc1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline?
The InChIKey is AIEBBVBTJPAIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c14-12-4-6-13(7-5-12)18(16,17)11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11,14H2.
What are the key properties of 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline?
4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline has a molecular weight of 268.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpropylsulfonyl)aniline is sourced from PubChem (CID 54593291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).