4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide

C25H27ClN2O5S2 — CID 1176737

IUPAC4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClN2O5S2/c26-25-11-5-4-9-21(25)19-28(18-20-7-2-1-3-8-20)35(31,32)24-14-12-23(13-15-24)34(29,30)27-17-22-10-6-16-33-22/h1-5,7-9,11-15,22,27H,6,10,16-19H2/t22-/m0/s1
InChIKeyUPDVCWIKWPBWIG-QFIPXVFZSA-N
MW535.09 g/mol
LogP4.19
Rot. Bonds10

About 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide

4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide (PubChem CID 1176737) has the molecular formula C25H27ClN2O5S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
PubChem CID1176737
Molecular FormulaC25H27ClN2O5S2
Molecular Weight535.09 g/mol
Exact Mass534.10
IUPAC Name4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClN2O5S2/c26-25-11-5-4-9-21(25)19-28(18-20-7-2-1-3-8-20)35(31,32)24-14-12-23(13-15-24)34(29,30)27-17-22-10-6-16-33-22/h1-5,7-9,11-15,22,27H,6,10,16-19H2/t22-/m0/s1
InChIKeyUPDVCWIKWPBWIG-QFIPXVFZSA-N
XLogP4.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

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
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-(benzylsulfonylamino)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2963217
N-(2-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428408
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
benzyl(oxolan-2-ylmethylsulfamoyl)carbamic acid
CID 69110316
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide (CID 1176737) is 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide is O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The InChIKey is UPDVCWIKWPBWIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27ClN2O5S2/c26-25-11-5-4-9-21(25)19-28(18-20-7-2-1-3-8-20)35(31,32)24-14-12-23(13-15-24)34(29,30)27-17-22-10-6-16-33-22/h1-5,7-9,11-15,22,27H,6,10,16-19H2/t22-/m0/s1.
What are the key properties of 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide has a molecular weight of 535.09 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1176737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).