(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid

C25H30ClF2NO6S — CID 143513912

IUPAC(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid
SMILESCCN(C[C@@H](C)O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCCC1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O3S.C6H13NO3/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19;1-3-7(6(9)10)4-5(2)8/h4-9,12H,1-3,10-11H2;5,8H,3-4H2,1-2H3,(H,9,10)/t12?,19-;5-/m01/s1
InChIKeyURSWKPPKXPRZOE-SDXPWJNUSA-N
MW546.03 g/mol
LogP5.24
Rot. Bonds5

About (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid

(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid (PubChem CID 143513912) has the molecular formula C25H30ClF2NO6S and a molecular weight of 546.03 g/mol. Its IUPAC name is (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid
PubChem CID143513912
Molecular FormulaC25H30ClF2NO6S
Molecular Weight546.03 g/mol
Exact Mass545.15
IUPAC Name(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid
SMILESCCN(C[C@@H](C)O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCCC1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O3S.C6H13NO3/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19;1-3-7(6(9)10)4-5(2)8/h4-9,12H,1-3,10-11H2;5,8H,3-4H2,1-2H3,(H,9,10)/t12?,19-;5-/m01/s1
InChIKeyURSWKPPKXPRZOE-SDXPWJNUSA-N
XLogP5.24
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid with MolForge

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Related Compounds

(10aS)-10a-(4-ethylsulfonylphenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;2-ethylsulfonylpropane
CID 143744205
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
[(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;ethane
CID 143514164
(6aR,10aS)-1-fluoro-4-methyl-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 70314424
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
CID 70907408
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 58950160
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
CID 67005784
[(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-7-yl]methanol
CID 118478848
(10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene;methylsulfanylmethane
CID 143744194
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-thiopyrano[2,3-c]chromene
CID 58950079
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid?
The IUPAC name of (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid (CID 143513912) is (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid.
What is the SMILES notation for (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid?
The canonical SMILES for (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid is CCN(C[C@@H](C)O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCCC1COc1c(F)ccc(F)c12.
What is the InChIKey of (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid?
The InChIKey is URSWKPPKXPRZOE-SDXPWJNUSA-N. The full InChI is InChI=1S/C19H17ClF2O3S.C6H13NO3/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19;1-3-7(6(9)10)4-5(2)8/h4-9,12H,1-3,10-11H2;5,8H,3-4H2,1-2H3,(H,9,10)/t12?,19-;5-/m01/s1.
What are the key properties of (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid?
(10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid has a molecular weight of 546.03 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene;ethyl-[(2R)-2-hydroxypropyl]carbamic acid is sourced from PubChem (CID 143513912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).