3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline

C12H17ClN2O4S — CID 103530377

IUPAC3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
SMILESCOC1CN(S(=O)(=O)c2ccc(N)cc2Cl)CC1OC
InChIInChI=1S/C12H17ClN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-4-3-8(14)5-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3
InChIKeyBZMLQJWAESQJEY-UHFFFAOYSA-N
MW320.80 g/mol
LogP0.96
Rot. Bonds4

About 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline

3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline (PubChem CID 103530377) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
PubChem CID103530377
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
SMILESCOC1CN(S(=O)(=O)c2ccc(N)cc2Cl)CC1OC
InChIInChI=1S/C12H17ClN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-4-3-8(14)5-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3
InChIKeyBZMLQJWAESQJEY-UHFFFAOYSA-N
XLogP0.96
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
1-(4-amino-2-chlorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43585650
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
[4-(4-amino-2-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931874
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
3-chloro-5-(3,4-dimethoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538339
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541562
[4-(4-amino-2-chlorophenyl)sulfonylmorpholin-2-yl]methanol
CID 81206052
(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
1-(4-bromo-2-chlorophenyl)sulfonylazetidin-3-amine
CID 65244581

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline (CID 103530377) is 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline is COC1CN(S(=O)(=O)c2ccc(N)cc2Cl)CC1OC.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline?
The InChIKey is BZMLQJWAESQJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-18-10-6-15(7-11(10)19-2)20(16,17)12-4-3-8(14)5-9(12)13/h3-5,10-11H,6-7,14H2,1-2H3.
What are the key properties of 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline?
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline has a molecular weight of 320.80 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 103530377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).