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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide

C28H39F3N4O3S — CID 70801153

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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide
SMILESCN1CCN(CCCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C28H39F3N4O3S/c1-34-13-15-35(16-14-34)12-5-17-39(36,37)32-19-22-9-10-23-26(20-6-3-2-4-7-20)33-25-11-8-21(28(29,30)31)18-24(25)27(23)38-22/h2-4,6,8,11,18,20,22-23,26-27,32-33H,5,7,9-10,12-17,19H2,1H3/t20?,22-,23+,26+,27+/m1/s1
InChIKeyAMDFIZGGRXYLDP-LNUCDPNCSA-N
MW568.71 g/mol
LogP4.03
Rot. Bonds8

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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide (PubChem CID 70801153) has the molecular formula C28H39F3N4O3S and a molecular weight of 568.71 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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide
PubChem CID70801153
Molecular FormulaC28H39F3N4O3S
Molecular Weight568.71 g/mol
Exact Mass568.27
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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide
SMILESCN1CCN(CCCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C28H39F3N4O3S/c1-34-13-15-35(16-14-34)12-5-17-39(36,37)32-19-22-9-10-23-26(20-6-3-2-4-7-20)33-25-11-8-21(28(29,30)31)18-24(25)27(23)38-22/h2-4,6,8,11,18,20,22-23,26-27,32-33H,5,7,9-10,12-17,19H2,1H3/t20?,22-,23+,26+,27+/m1/s1
InChIKeyAMDFIZGGRXYLDP-LNUCDPNCSA-N
XLogP4.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide (CID 70801153) 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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide is CN1CCN(CCCS(=O)(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1.
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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide?
The InChIKey is AMDFIZGGRXYLDP-LNUCDPNCSA-N. The full InChI is InChI=1S/C28H39F3N4O3S/c1-34-13-15-35(16-14-34)12-5-17-39(36,37)32-19-22-9-10-23-26(20-6-3-2-4-7-20)33-25-11-8-21(28(29,30)31)18-24(25)27(23)38-22/h2-4,6,8,11,18,20,22-23,26-27,32-33H,5,7,9-10,12-17,19H2,1H3/t20?,22-,23+,26+,27+/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]-3-(4-methylpiperazin-1-yl)propane-1-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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide has a molecular weight of 568.71 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(4-methylpiperazin-1-yl)propane-1-sulfonamide is sourced from PubChem (CID 70801153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).