2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine

C22H28N2O5S — CID 143337804

IUPAC2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine
SMILESC/C=C1/OCO/C1=C/c1cccn1S(=O)(=O)c1ccc(OC)c2c1CCCC2.CN
InChIInChI=1S/C21H23NO5S.CH5N/c1-3-18-20(27-14-26-18)13-15-7-6-12-22(15)28(23,24)21-11-10-19(25-2)16-8-4-5-9-17(16)21;1-2/h3,6-7,10-13H,4-5,8-9,14H2,1-2H3;2H2,1H3/b18-3+,20-13+;
InChIKeyRJQYZSIWNFFOKO-RTFNZKQXSA-N
MW432.54 g/mol
LogP3.44
Rot. Bonds4

About 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine

2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine (PubChem CID 143337804) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine.

Molecular Properties

Compound Name2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine
PubChem CID143337804
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine
SMILESC/C=C1/OCO/C1=C/c1cccn1S(=O)(=O)c1ccc(OC)c2c1CCCC2.CN
InChIInChI=1S/C21H23NO5S.CH5N/c1-3-18-20(27-14-26-18)13-15-7-6-12-22(15)28(23,24)21-11-10-19(25-2)16-8-4-5-9-17(16)21;1-2/h3,6-7,10-13H,4-5,8-9,14H2,1-2H3;2H2,1H3/b18-3+,20-13+;
InChIKeyRJQYZSIWNFFOKO-RTFNZKQXSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,6aR)-5-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163306745
5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide
CID 91142741
3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172671176
4-methoxy-N-methyl-N-(1-phenylpropan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 51066218
3-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propanal
CID 117311204
(2E)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-7-methyl-3H-inden-1-one
CID 102107852
3-amino-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 117338427
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154567861
2-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-2-ol
CID 84685964
(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanesulfonyl chloride
CID 117466523
4-fluoro-7-methoxy-2,3-dihydro-1H-indene
CID 23208941
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine?
The IUPAC name of 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine (CID 143337804) is 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine.
What is the SMILES notation for 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine?
The canonical SMILES for 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine is C/C=C1/OCO/C1=C/c1cccn1S(=O)(=O)c1ccc(OC)c2c1CCCC2.CN.
What is the InChIKey of 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine?
The InChIKey is RJQYZSIWNFFOKO-RTFNZKQXSA-N. The full InChI is InChI=1S/C21H23NO5S.CH5N/c1-3-18-20(27-14-26-18)13-15-7-6-12-22(15)28(23,24)21-11-10-19(25-2)16-8-4-5-9-17(16)21;1-2/h3,6-7,10-13H,4-5,8-9,14H2,1-2H3;2H2,1H3/b18-3+,20-13+;.
What are the key properties of 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine?
2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine has a molecular weight of 432.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]methyl]-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrole;methanamine is sourced from PubChem (CID 143337804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).