1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide

C21H30N2O5S2 — CID 3189842

IUPAC1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)o2)C2CCCC2)cc1
InChIInChI=1S/C21H30N2O5S2/c1-4-16(2)22-29(24,25)20-11-13-21(14-12-20)30(26,27)23(18-7-5-6-8-18)15-19-10-9-17(3)28-19/h9-14,16,18,22H,4-8,15H2,1-3H3
InChIKeyWMYBHYRCDRMMRT-UHFFFAOYSA-N
MW454.61 g/mol
LogP3.80
Rot. Bonds9

About 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide

1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide (PubChem CID 3189842) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
PubChem CID3189842
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Name1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)o2)C2CCCC2)cc1
InChIInChI=1S/C21H30N2O5S2/c1-4-16(2)22-29(24,25)20-11-13-21(14-12-20)30(26,27)23(18-7-5-6-8-18)15-19-10-9-17(3)28-19/h9-14,16,18,22H,4-8,15H2,1-3H3
InChIKeyWMYBHYRCDRMMRT-UHFFFAOYSA-N
XLogP3.80
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide (CID 3189842) is 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide is CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)o2)C2CCCC2)cc1.
What is the InChIKey of 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The InChIKey is WMYBHYRCDRMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-4-16(2)22-29(24,25)20-11-13-21(14-12-20)30(26,27)23(18-7-5-6-8-18)15-19-10-9-17(3)28-19/h9-14,16,18,22H,4-8,15H2,1-3H3.
What are the key properties of 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide has a molecular weight of 454.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 3189842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).