1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

C22H29N3O5S2 — CID 1176424

IUPAC1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H29N3O5S2/c26-31(27,24-18-6-1-2-7-18)21-10-12-22(13-11-21)32(28,29)25(17-20-9-5-15-30-20)16-19-8-3-4-14-23-19/h3-4,8,10-14,18,20,24H,1-2,5-7,9,15-17H2/t20-/m0/s1
InChIKeyQIMGKXRPXOQSEE-FQEVSTJZSA-N
MW479.62 g/mol
LogP2.67
Rot. Bonds9

About 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1176424) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1176424
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H29N3O5S2/c26-31(27,24-18-6-1-2-7-18)21-10-12-22(13-11-21)32(28,29)25(17-20-9-5-15-30-20)16-19-8-3-4-14-23-19/h3-4,8,10-14,18,20,24H,1-2,5-7,9,15-17H2/t20-/m0/s1
InChIKeyQIMGKXRPXOQSEE-FQEVSTJZSA-N
XLogP2.67
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 131951084
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 131935385
4-(1,2-oxazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 131906726
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444
4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 1176738
4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189937
N-methyl-3-[[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 46983238
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109059990
4-(cycloheptylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 109059992
N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 43454039
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
CID 135099921

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (CID 1176424) is 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is QIMGKXRPXOQSEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c26-31(27,24-18-6-1-2-7-18)21-10-12-22(13-11-21)32(28,29)25(17-20-9-5-15-30-20)16-19-8-3-4-14-23-19/h3-4,8,10-14,18,20,24H,1-2,5-7,9,15-17H2/t20-/m0/s1.
What are the key properties of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 479.62 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).