N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide

C24H25F3N2O3S2 — CID 70801144

IUPACN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)c1cccs1
InChIInChI=1S/C24H25F3N2O3S2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(29-20)15-5-2-1-3-6-15)10-9-17(32-23)14-28-34(30,31)21-7-4-12-33-21/h1-5,7-8,11-13,15,17-18,22-23,28-29H,6,9-10,14H2/t15?,17-,18+,22+,23+/m1/s1
InChIKeyUNIFGGRFSNZMAN-GPECAGFJSA-N
MW510.60 g/mol
LogP5.51
Rot. Bonds5

About N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 70801144) has the molecular formula C24H25F3N2O3S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID70801144
Molecular FormulaC24H25F3N2O3S2
Molecular Weight510.60 g/mol
Exact Mass510.13
IUPAC NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)c1cccs1
InChIInChI=1S/C24H25F3N2O3S2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(29-20)15-5-2-1-3-6-15)10-9-17(32-23)14-28-34(30,31)21-7-4-12-33-21/h1-5,7-8,11-13,15,17-18,22-23,28-29H,6,9-10,14H2/t15?,17-,18+,22+,23+/m1/s1
InChIKeyUNIFGGRFSNZMAN-GPECAGFJSA-N
XLogP5.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide (CID 70801144) is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide is O=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)c1cccs1.
What is the InChIKey of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is UNIFGGRFSNZMAN-GPECAGFJSA-N. The full InChI is InChI=1S/C24H25F3N2O3S2/c25-24(26,27)16-8-11-20-19(13-16)23-18(22(29-20)15-5-2-1-3-6-15)10-9-17(32-23)14-28-34(30,31)21-7-4-12-33-21/h1-5,7-8,11-13,15,17-18,22-23,28-29H,6,9-10,14H2/t15?,17-,18+,22+,23+/m1/s1.
What are the key properties of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 510.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 70801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).