N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine

C25H30ClF2NO6S2 — CID 66554962

IUPACN-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C25H30ClF2NO6S2/c1-16(2)29-11-14-36(30,31)13-9-22-19-15-35-24-21(28)8-7-20(27)23(24)25(19,10-12-34-22)37(32,33)18-5-3-17(26)4-6-18/h3-8,16,19,22,29H,9-15H2,1-2H3/t19-,22-,25-/m0/s1
InChIKeySGIRLQWLFAGCSA-JTJYXVOQSA-N
MW578.10 g/mol
LogP3.89
Rot. Bonds9

About N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine

N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine (PubChem CID 66554962) has the molecular formula C25H30ClF2NO6S2 and a molecular weight of 578.10 g/mol. Its IUPAC name is N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine
PubChem CID66554962
Molecular FormulaC25H30ClF2NO6S2
Molecular Weight578.10 g/mol
Exact Mass577.12
IUPAC NameN-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine
SMILESCC(C)NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C25H30ClF2NO6S2/c1-16(2)29-11-14-36(30,31)13-9-22-19-15-35-24-21(28)8-7-20(27)23(24)25(19,10-12-34-22)37(32,33)18-5-3-17(26)4-6-18/h3-8,16,19,22,29H,9-15H2,1-2H3/t19-,22-,25-/m0/s1
InChIKeySGIRLQWLFAGCSA-JTJYXVOQSA-N
XLogP3.89
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.10
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine with MolForge

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Related Compounds

Sch-900229
CID 25164607
N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)ethanesulfonamide
CID 16654966
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanol
CID 25165014
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanamine
CID 66563037
(3S)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol
CID 66563135
(3R)-1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]pyrrolidin-3-ol
CID 66563136
1-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]piperazine
CID 66563137
(2R)-2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonylmethyl]pyrrolidine
CID 66563478
(2S)-2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonylmethyl]pyrrolidine
CID 66563571
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-N-ethylethanamine
CID 89931025
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890806
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(trifluoromethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164608

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine (CID 66554962) is N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine is CC(C)NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine?
The InChIKey is SGIRLQWLFAGCSA-JTJYXVOQSA-N. The full InChI is InChI=1S/C25H30ClF2NO6S2/c1-16(2)29-11-14-36(30,31)13-9-22-19-15-35-24-21(28)8-7-20(27)23(24)25(19,10-12-34-22)37(32,33)18-5-3-17(26)4-6-18/h3-8,16,19,22,29H,9-15H2,1-2H3/t19-,22-,25-/m0/s1.
What are the key properties of N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine?
N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine has a molecular weight of 578.10 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine is sourced from PubChem (CID 66554962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).