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

C21H30N2O5S2 — CID 1176347

IUPAC1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCC[C@@H](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/t16-/m1/s1
InChIKeyWMYBHYRCDRMMRT-MRXNPFEDSA-N
MW454.61 g/mol
LogP3.80
Rot. Bonds9

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

1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide (PubChem CID 1176347) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
PubChem CID1176347
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC Name1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCC[C@@H](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/t16-/m1/s1
InChIKeyWMYBHYRCDRMMRT-MRXNPFEDSA-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

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

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Related Compounds

4-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 46654097
N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 102692189
2-[benzenesulfonyl(cyclohexyl)amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 3322210
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-cycloheptylacetamide
CID 1307702
4-[[(2R)-butan-2-yl]sulfamoyl]-N-cyclopentylbenzamide
CID 9214369
N-cyclopropyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 42960439
N-cyclopentyl-N-ethyl-4-ethylsulfonylbenzenesulfonamide
CID 87024719
N-cyclopentyl-N-ethyl-4-(methylamino)benzenesulfonamide
CID 43541535
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5133110
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-pentan-2-ylacetamide
CID 21380372
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-(cyclopentylamino)acetamide
CID 1460470

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide (CID 1176347) is 1-N-[(2R)-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-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide is CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)o2)C2CCCC2)cc1.
What is the InChIKey of 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
The InChIKey is WMYBHYRCDRMMRT-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of 1-N-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide?
1-N-[(2R)-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-[(2R)-butan-2-yl]-4-N-cyclopentyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).