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

C23H29ClN2O6S2 — CID 1176738

IUPAC4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H29ClN2O6S2/c24-23-8-2-1-5-18(23)16-26(17-20-7-4-14-32-20)34(29,30)22-11-9-21(10-12-22)33(27,28)25-15-19-6-3-13-31-19/h1-2,5,8-12,19-20,25H,3-4,6-7,13-17H2/t19-,20-/m1/s1
InChIKeyOSIFQYGWJHSZFK-WOJBJXKFSA-N
MW529.08 g/mol
LogP3.17
Rot. Bonds10

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

4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide (PubChem CID 1176738) has the molecular formula C23H29ClN2O6S2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
PubChem CID1176738
Molecular FormulaC23H29ClN2O6S2
Molecular Weight529.08 g/mol
Exact Mass528.12
IUPAC Name4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H29ClN2O6S2/c24-23-8-2-1-5-18(23)16-26(17-20-7-4-14-32-20)34(29,30)22-11-9-21(10-12-22)33(27,28)25-15-19-6-3-13-31-19/h1-2,5,8-12,19-20,25H,3-4,6-7,13-17H2/t19-,20-/m1/s1
InChIKeyOSIFQYGWJHSZFK-WOJBJXKFSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 1176737
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
N-(2-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428408
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124748989
2,6-dichloro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3158279
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
CID 1176424
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide (CID 1176738) is 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide is O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
The InChIKey is OSIFQYGWJHSZFK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29ClN2O6S2/c24-23-8-2-1-5-18(23)16-26(17-20-7-4-14-32-20)34(29,30)22-11-9-21(10-12-22)33(27,28)25-15-19-6-3-13-31-19/h1-2,5,8-12,19-20,25H,3-4,6-7,13-17H2/t19-,20-/m1/s1.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide?
4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide has a molecular weight of 529.08 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-1-N,4-N-bis[[(2R)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1176738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).