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

C21H28N2O5S3 — CID 1374248

IUPAC1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)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/t18-/m0/s1
InChIKeyVFOJARAWXFZJMA-SFHVURJKSA-N
MW484.67 g/mol
LogP3.34
Rot. Bonds9

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

1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1374248) has the molecular formula C21H28N2O5S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1374248
Molecular FormulaC21H28N2O5S3
Molecular Weight484.67 g/mol
Exact Mass484.12
IUPAC Name1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)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/t18-/m0/s1
InChIKeyVFOJARAWXFZJMA-SFHVURJKSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 1374248) is 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is VFOJARAWXFZJMA-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of 1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1374248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).