4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide

C25H33NO4S — CID 133162023

IUPAC4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC2CC3(CCCCC3)Oc3ccccc32)cc1C(C)C
InChIInChI=1S/C25H33NO4S/c1-17(2)20-15-24(18(3)14-23(20)29-4)31(27,28)26-21-16-25(12-8-5-9-13-25)30-22-11-7-6-10-19(21)22/h6-7,10-11,14-15,17,21,26H,5,8-9,12-13,16H2,1-4H3
InChIKeyQRTSRSFUDIMYEB-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.63
Rot. Bonds5

About 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide

4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide (PubChem CID 133162023) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide
PubChem CID133162023
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC2CC3(CCCCC3)Oc3ccccc32)cc1C(C)C
InChIInChI=1S/C25H33NO4S/c1-17(2)20-15-24(18(3)14-23(20)29-4)31(27,28)26-21-16-25(12-8-5-9-13-25)30-22-11-7-6-10-19(21)22/h6-7,10-11,14-15,17,21,26H,5,8-9,12-13,16H2,1-4H3
InChIKeyQRTSRSFUDIMYEB-UHFFFAOYSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]benzenesulfonamide
CID 100693521
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-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707629
1-(2-methoxyphenyl)-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 100746880
4-methoxy-2-methyl-N-(2-methylpiperidin-4-yl)-5-propan-2-ylbenzenesulfonamide
CID 120713778
N-(2-bicyclo[2.2.1]heptanyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 133200353
4-methoxy-2-methyl-5-propan-2-yl-N-pyridin-2-ylbenzenesulfonamide
CID 2986032
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-5-fluoro-2-methoxybenzenesulfonamide
CID 133224858
5-methoxy-N-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 82462809
4-methoxy-2-methyl-N-[1-(2-methylphenyl)propyl]-5-propan-2-ylbenzenesulfonamide
CID 133202228

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide (CID 133162023) is 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NC2CC3(CCCCC3)Oc3ccccc32)cc1C(C)C.
What is the InChIKey of 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide?
The InChIKey is QRTSRSFUDIMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-17(2)20-15-24(18(3)14-23(20)29-4)31(27,28)26-21-16-25(12-8-5-9-13-25)30-22-11-7-6-10-19(21)22/h6-7,10-11,14-15,17,21,26H,5,8-9,12-13,16H2,1-4H3.
What are the key properties of 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide?
4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-5-propan-2-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzenesulfonamide is sourced from PubChem (CID 133162023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).