3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

C32H38N4O4S3 — CID 160612145

IUPAC3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(S(=O)(=O)c3cncs3)ccc21.O=S(=O)(c1cc[nH]c1)c1ccc2c(c1)CCCC2CN1CCC1
InChIInChI=1S/C18H22N2O2S.C14H16N2O2S2/c21-23(22,17-7-8-19-12-17)16-5-6-18-14(11-16)3-1-4-15(18)13-20-9-2-10-20;15-7-11-3-1-2-10-6-12(4-5-13(10)11)20(17,18)14-8-16-9-19-14/h5-8,11-12,15,19H,1-4,9-10,13H2;4-6,8-9,11H,1-3,7,15H2
InChIKeyRFPXOQVWPLEIRE-UHFFFAOYSA-N
MW638.88 g/mol
LogP5.33
Rot. Bonds7

About 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (PubChem CID 160612145) has the molecular formula C32H38N4O4S3 and a molecular weight of 638.88 g/mol. Its IUPAC name is 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.

Molecular Properties

Compound Name3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
PubChem CID160612145
Molecular FormulaC32H38N4O4S3
Molecular Weight638.88 g/mol
Exact Mass638.21
IUPAC Name3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(S(=O)(=O)c3cncs3)ccc21.O=S(=O)(c1cc[nH]c1)c1ccc2c(c1)CCCC2CN1CCC1
InChIInChI=1S/C18H22N2O2S.C14H16N2O2S2/c21-23(22,17-7-8-19-12-17)16-5-6-18-14(11-16)3-1-4-15(18)13-20-9-2-10-20;15-7-11-3-1-2-10-6-12(4-5-13(10)11)20(17,18)14-8-16-9-19-14/h5-8,11-12,15,19H,1-4,9-10,13H2;4-6,8-9,11H,1-3,7,15H2
InChIKeyRFPXOQVWPLEIRE-UHFFFAOYSA-N
XLogP5.33
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine with MolForge

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Related Compounds

[6-(1H-pyrazol-4-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 66651597
2-hydroxy-N-[[6-(1H-pyrrol-3-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 24850422
[(1R)-6-(3-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889892
[(1R)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine;hydrochloride
CID 66651510
2-[6-(2-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethanamine
CID 11609675
8-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 105470439
3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147537608
6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
CID 162148460
2-amino-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 46889353
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 66651542
2-[[5-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 14181183
[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine
CID 138602641

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The IUPAC name of 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (CID 160612145) is 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.
What is the SMILES notation for 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The canonical SMILES for 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is NCC1CCCc2cc(S(=O)(=O)c3cncs3)ccc21.O=S(=O)(c1cc[nH]c1)c1ccc2c(c1)CCCC2CN1CCC1.
What is the InChIKey of 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The InChIKey is RFPXOQVWPLEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S.C14H16N2O2S2/c21-23(22,17-7-8-19-12-17)16-5-6-18-14(11-16)3-1-4-15(18)13-20-9-2-10-20;15-7-11-3-1-2-10-6-12(4-5-13(10)11)20(17,18)14-8-16-9-19-14/h5-8,11-12,15,19H,1-4,9-10,13H2;4-6,8-9,11H,1-3,7,15H2.
What are the key properties of 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine has a molecular weight of 638.88 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-1H-pyrrole;[6-(1,3-thiazol-5-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is sourced from PubChem (CID 160612145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).