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

C19H24N2O5S3 — CID 1176759

IUPAC4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C19H24N2O5S3/c22-28(23,20-13-16-3-1-11-26-16)18-7-9-19(10-8-18)29(24,25)21(15-5-6-15)14-17-4-2-12-27-17/h2,4,7-10,12,15-16,20H,1,3,5-6,11,13-14H2/t16-/m0/s1
InChIKeyMBGBWQNKOVQACC-INIZCTEOSA-N
MW456.61 g/mol
LogP2.56
Rot. Bonds9

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

4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1176759) has the molecular formula C19H24N2O5S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1176759
Molecular FormulaC19H24N2O5S3
Molecular Weight456.61 g/mol
Exact Mass456.08
IUPAC Name4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C19H24N2O5S3/c22-28(23,20-13-16-3-1-11-26-16)18-7-9-19(10-8-18)29(24,25)21(15-5-6-15)14-17-4-2-12-27-17/h2,4,7-10,12,15-16,20H,1,3,5-6,11,13-14H2/t16-/m0/s1
InChIKeyMBGBWQNKOVQACC-INIZCTEOSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 1176759) is 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is MBGBWQNKOVQACC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O5S3/c22-28(23,20-13-16-3-1-11-26-16)18-7-9-19(10-8-18)29(24,25)21(15-5-6-15)14-17-4-2-12-27-17/h2,4,7-10,12,15-16,20H,1,3,5-6,11,13-14H2/t16-/m0/s1.
What are the key properties of 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 456.61 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).