N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide

C22H24F5N3O4S2 — CID 21048994

IUPACN-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)N1CCCC1
InChIInChI=1S/C22H24F5N3O4S2/c23-15-3-5-19(24)18(13-15)21(35(31,32)17-4-6-20(28-14-17)22(25,26)27)9-7-16(8-10-21)29-36(33,34)30-11-1-2-12-30/h3-6,13-14,16,29H,1-2,7-12H2
InChIKeySBYLRVZYVRIVND-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.92
Rot. Bonds6

About N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide

N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide (PubChem CID 21048994) has the molecular formula C22H24F5N3O4S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide
PubChem CID21048994
Molecular FormulaC22H24F5N3O4S2
Molecular Weight553.58 g/mol
Exact Mass553.11
IUPAC NameN-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)N1CCCC1
InChIInChI=1S/C22H24F5N3O4S2/c23-15-3-5-19(24)18(13-15)21(35(31,32)17-4-6-20(28-14-17)22(25,26)27)9-7-16(8-10-21)29-36(33,34)30-11-1-2-12-30/h3-6,13-14,16,29H,1-2,7-12H2
InChIKeySBYLRVZYVRIVND-UHFFFAOYSA-N
XLogP3.92
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide (CID 21048994) is N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide is O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)N1CCCC1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The InChIKey is SBYLRVZYVRIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O4S2/c23-15-3-5-19(24)18(13-15)21(35(31,32)17-4-6-20(28-14-17)22(25,26)27)9-7-16(8-10-21)29-36(33,34)30-11-1-2-12-30/h3-6,13-14,16,29H,1-2,7-12H2.
What are the key properties of N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide?
N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide has a molecular weight of 553.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 21048994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).