4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide

C16H17FN2O4S2 — CID 17409201

IUPAC4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C16H17FN2O4S2/c17-13-3-1-12(2-4-13)11-19(14-5-6-14)25(22,23)16-9-7-15(8-10-16)24(18,20)21/h1-4,7-10,14H,5-6,11H2,(H2,18,20,21)
InChIKeyHTROMTXWPWSVFW-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.83
Rot. Bonds6

About 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide

4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 17409201) has the molecular formula C16H17FN2O4S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
PubChem CID17409201
Molecular FormulaC16H17FN2O4S2
Molecular Weight384.45 g/mol
Exact Mass384.06
IUPAC Name4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1
InChIInChI=1S/C16H17FN2O4S2/c17-13-3-1-12(2-4-13)11-19(14-5-6-14)25(22,23)16-9-7-15(8-10-16)24(18,20)21/h1-4,7-10,14H,5-6,11H2,(H2,18,20,21)
InChIKeyHTROMTXWPWSVFW-UHFFFAOYSA-N
XLogP1.83
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide (CID 17409201) is 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is HTROMTXWPWSVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S2/c17-13-3-1-12(2-4-13)11-19(14-5-6-14)25(22,23)16-9-7-15(8-10-16)24(18,20)21/h1-4,7-10,14H,5-6,11H2,(H2,18,20,21).
What are the key properties of 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 384.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 17409201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).