1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine

C14H19ClN2O4S — CID 119977842

IUPAC1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C14H19ClN2O4S/c1-16-8-10-2-3-17(9-10)22(18,19)14-7-13-12(6-11(14)15)20-4-5-21-13/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyKXAFVQUZCPTIFM-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.34
Rot. Bonds4

About 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 119977842) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID119977842
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C14H19ClN2O4S/c1-16-8-10-2-3-17(9-10)22(18,19)14-7-13-12(6-11(14)15)20-4-5-21-13/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyKXAFVQUZCPTIFM-UHFFFAOYSA-N
XLogP1.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264275
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977516
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 119977842) is 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1.
What is the InChIKey of 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is KXAFVQUZCPTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-16-8-10-2-3-17(9-10)22(18,19)14-7-13-12(6-11(14)15)20-4-5-21-13/h6-7,10,16H,2-5,8-9H2,1H3.
What are the key properties of 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 346.84 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 119977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).