4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C23H29FN2O6S2 — CID 3189937

IUPAC4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1
InChIInChI=1S/C23H29FN2O6S2/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
InChIKeyKHBCZPQKXRVULX-UHFFFAOYSA-N
MW512.63 g/mol
LogP2.65
Rot. Bonds10

About 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3189937) has the molecular formula C23H29FN2O6S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3189937
Molecular FormulaC23H29FN2O6S2
Molecular Weight512.63 g/mol
Exact Mass512.15
IUPAC Name4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1
InChIInChI=1S/C23H29FN2O6S2/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
InChIKeyKHBCZPQKXRVULX-UHFFFAOYSA-N
XLogP2.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)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-benzyl-4-N-[(2-chlorophenyl)methyl]-1-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 1176737
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2123351
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 43045341
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
2-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094176
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 113150938
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 3189937) is 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1.
What is the InChIKey of 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is KHBCZPQKXRVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O6S2/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.
What are the key properties of 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 512.63 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-fluorophenyl)methyl]-1-N,4-N-bis(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3189937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).