[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine

C14H19ClN2O3S — CID 119972287

IUPAC[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
SMILESCC1Cc2cc(S(=O)(=O)N3CCC(CN)C3)cc(Cl)c2O1
InChIInChI=1S/C14H19ClN2O3S/c1-9-4-11-5-12(6-13(15)14(11)20-9)21(18,19)17-3-2-10(7-16)8-17/h5-6,9-10H,2-4,7-8,16H2,1H3
InChIKeyBKKNUWDMGZSDLJ-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.63
Rot. Bonds3

About [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine

[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine (PubChem CID 119972287) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
PubChem CID119972287
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
SMILESCC1Cc2cc(S(=O)(=O)N3CCC(CN)C3)cc(Cl)c2O1
InChIInChI=1S/C14H19ClN2O3S/c1-9-4-11-5-12(6-13(15)14(11)20-9)21(18,19)17-3-2-10(7-16)8-17/h5-6,9-10H,2-4,7-8,16H2,1H3
InChIKeyBKKNUWDMGZSDLJ-UHFFFAOYSA-N
XLogP1.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine;hydrochloride
CID 119961912
(3R)-1-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-N-phenylpyrrolidin-3-amine
CID 99846519
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972228
N-methyl-1-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119977775
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine
CID 122155812
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398

Frequently Asked Questions

What is the IUPAC name of [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine (CID 119972287) is [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine is CC1Cc2cc(S(=O)(=O)N3CCC(CN)C3)cc(Cl)c2O1.
What is the InChIKey of [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
The InChIKey is BKKNUWDMGZSDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9-4-11-5-12(6-13(15)14(11)20-9)21(18,19)17-3-2-10(7-16)8-17/h5-6,9-10H,2-4,7-8,16H2,1H3.
What are the key properties of [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine?
[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine has a molecular weight of 330.84 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119972287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).