2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

C14H20ClN3O2S — CID 115330068

IUPAC2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCC(N3CCCC3)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c15-13-9-12(3-4-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyHGKHAAAXLUKEQZ-UHFFFAOYSA-N
MW329.85 g/mol
LogP1.78
Rot. Bonds3

About 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 115330068) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
PubChem CID115330068
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCC(N3CCCC3)C2)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c15-13-9-12(3-4-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyHGKHAAAXLUKEQZ-UHFFFAOYSA-N
XLogP1.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.78
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

2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylpyridine
CID 63169095
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
2-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 113288420
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63174821
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidin-1-ylpiperidine
CID 71890474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (CID 115330068) is 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCC(N3CCCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is HGKHAAAXLUKEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c15-13-9-12(3-4-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2.
What are the key properties of 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 329.85 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 115330068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).