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

C19H24N2O5S3 — CID 3189952

IUPAC4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCC1CCCO1)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
InChIKeyMBGBWQNKOVQACC-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.56
Rot. Bonds9

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

4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3189952) has the molecular formula C19H24N2O5S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3189952
Molecular FormulaC19H24N2O5S3
Molecular Weight456.61 g/mol
Exact Mass456.08
IUPAC Name4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCC1CCCO1)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
InChIKeyMBGBWQNKOVQACC-UHFFFAOYSA-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

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

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Related Compounds

4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
2-[cyclohexyl-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104629
4-acetyl-N-cyclopentyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 3837819
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 6551564
N-cyclopropyl-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-sulfonamide
CID 60960278
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 6971383
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 3189952) is 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is MBGBWQNKOVQACC-UHFFFAOYSA-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.
What are the key properties of 4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3189952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).