4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide

C21H24FNO3S — CID 100693521

IUPAC4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)ccc1F
InChIInChI=1S/C21H24FNO3S/c1-15-13-16(9-10-18(15)22)27(24,25)23-19-14-21(11-5-2-6-12-21)26-20-8-4-3-7-17(19)20/h3-4,7-10,13,19,23H,2,5-6,11-12,14H2,1H3/t19-/m1/s1
InChIKeyATGXNOOKESSADM-LJQANCHMSA-N
MW389.49 g/mol
LogP4.64
Rot. Bonds3

About 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide

4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide (PubChem CID 100693521) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide
PubChem CID100693521
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)ccc1F
InChIInChI=1S/C21H24FNO3S/c1-15-13-16(9-10-18(15)22)27(24,25)23-19-14-21(11-5-2-6-12-21)26-20-8-4-3-7-17(19)20/h3-4,7-10,13,19,23H,2,5-6,11-12,14H2,1H3/t19-/m1/s1
InChIKeyATGXNOOKESSADM-LJQANCHMSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 133189812
N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylmethanesulfonamide
CID 56922318
N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]methanesulfonamide
CID 95706500
N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylmethanesulfonamide
CID 71920585
4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide
CID 133162023
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-fluorobenzenesulfonamide
CID 70398433
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133161626
N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 42960719
4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133161934
2-(4-chloro-2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133162770
2-(2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133166982
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077452

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide (CID 100693521) is 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide?
The InChIKey is ATGXNOOKESSADM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-15-13-16(9-10-18(15)22)27(24,25)23-19-14-21(11-5-2-6-12-21)26-20-8-4-3-7-17(19)20/h3-4,7-10,13,19,23H,2,5-6,11-12,14H2,1H3/t19-/m1/s1.
What are the key properties of 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide?
4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide has a molecular weight of 389.49 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide is sourced from PubChem (CID 100693521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).