1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine

C25H21N3O4S2 — CID 18783163

IUPAC1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32)C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32
InChIInChI=1S/C25H21N3O4S2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)33(29)30)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)34(31)32/h1-6,11-12,21-22H,7-10H2,(H3,26,27)
InChIKeyCGYXOCOBEQHJRZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.49
Rot. Bonds2

About 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine

1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine (PubChem CID 18783163) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine
PubChem CID18783163
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32)C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32
InChIInChI=1S/C25H21N3O4S2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)33(29)30)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)34(31)32/h1-6,11-12,21-22H,7-10H2,(H3,26,27)
InChIKeyCGYXOCOBEQHJRZ-UHFFFAOYSA-N
XLogP2.49
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,8b-dihydro-1H-acenaphthylene
CID 172975736
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
1-carbamimidoyl-1-(3,4,5-trihydroxyphenyl)urea
CID 18518478
1,1-bis(4-methoxyphenyl)guanidine
CID 19761906
1-(4-aminonaphthalen-1-yl)-1-(1,2-dihydroacenaphthylen-5-yl)guanidine
CID 54566292
1,1-bis(1-adamantyl)guanidine
CID 18783168
1-carbamimidoyl-1-(3,4-dihydroxy-2,6-dimethylphenyl)urea
CID 54414040
1-(4-chlorophenyl)-1-phenylguanidine
CID 138104266
1-amino-1-(triazin-4-yl)guanidine
CID 67905399
1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine
CID 67554041
1,1-dicyclopentylguanidine
CID 19841614
1-amino-1-(4,5-dihydroimidazol-1-yl)guanidine;hydrobromide
CID 175499378

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine?
The IUPAC name of 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine (CID 18783163) is 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine.
What is the SMILES notation for 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine?
The canonical SMILES for 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine is [H]/N=C(\N)N(C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32)C1=C2C=CC=C3CCC(=CC1=S(=O)=O)C32.
What is the InChIKey of 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine?
The InChIKey is CGYXOCOBEQHJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)33(29)30)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)34(31)32/h1-6,11-12,21-22H,7-10H2,(H3,26,27).
What are the key properties of 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine?
1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine has a molecular weight of 491.59 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-sulfonyl-2,8b-dihydro-1H-acenaphthylen-5-yl)guanidine is sourced from PubChem (CID 18783163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).