1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C21H28N2O5S3 — CID 648468

IUPAC1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C21H28N2O5S3/c24-30(25,22-17-5-1-2-6-17)20-9-11-21(12-10-20)31(26,27)23(15-18-7-3-13-28-18)16-19-8-4-14-29-19/h4,8-12,14,17-18,22H,1-3,5-7,13,15-16H2
InChIKeyVFOJARAWXFZJMA-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.34
Rot. Bonds9

About 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 648468) has the molecular formula C21H28N2O5S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID648468
Molecular FormulaC21H28N2O5S3
Molecular Weight484.67 g/mol
Exact Mass484.12
IUPAC Name1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C21H28N2O5S3/c24-30(25,22-17-5-1-2-6-17)20-9-11-21(12-10-20)31(26,27)23(15-18-7-3-13-28-18)16-19-8-4-14-29-19/h4,8-12,14,17-18,22H,1-3,5-7,13,15-16H2
InChIKeyVFOJARAWXFZJMA-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-(Piperidine-1-sulfonyl)-N-(tetrahydro-furan-2-ylmethyl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 647891
N1-benzyl-N4-((tetrahydrofuran-2-yl)methyl)-N4-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189957
N-[[(2R,3S,4R)-3-hydroxy-4-(thiophen-2-ylmethylamino)oxolan-2-yl]methyl]benzenesulfonamide
CID 75536694
1-N-cyclohexyl-1-N-methyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189877
4-(Morpholine-4-sulfonyl)-N-[1-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 3226777
4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191001
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191002
2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191003
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191004
2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191025
2,3,4-trifluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191028
2,6-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191038

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 648468) is 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1.
What is the InChIKey of 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is VFOJARAWXFZJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S3/c24-30(25,22-17-5-1-2-6-17)20-9-11-21(12-10-20)31(26,27)23(15-18-7-3-13-28-18)16-19-8-4-14-29-19/h4,8-12,14,17-18,22H,1-3,5-7,13,15-16H2.
What are the key properties of 1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-cyclopentyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 484.67 g/mol, XLogP of 3.34, 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-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 648468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).