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

C26H31ClF2N2O6S2 — CID 66563137

IUPAC1-[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
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCNCC1
InChIInChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/m0/s1
InChIKeyUVQHTQRPRAFTQL-CHZKFRDHSA-N
MW605.13 g/mol
LogP2.80
Rot. Bonds8

About 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

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 (PubChem CID 66563137) has the molecular formula C26H31ClF2N2O6S2 and a molecular weight of 605.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66563137
Molecular FormulaC26H31ClF2N2O6S2
Molecular Weight605.13 g/mol
Exact Mass604.13
IUPAC Name1-[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
SMILESO=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCNCC1
InChIInChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/m0/s1
InChIKeyUVQHTQRPRAFTQL-CHZKFRDHSA-N
XLogP2.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.13
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CCN1CCNCC1.
What is the InChIKey of 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?
The InChIKey is UVQHTQRPRAFTQL-CHZKFRDHSA-N. The full InChI is InChI=1S/C26H31ClF2N2O6S2/c27-18-1-3-19(4-2-18)39(34,35)26-8-14-36-23(7-15-38(32,33)16-13-31-11-9-30-10-12-31)20(26)17-37-25-22(29)6-5-21(28)24(25)26/h1-6,20,23,30H,7-17H2/t20-,23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.13 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66563137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).