(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide

C24H21NO3S — CID 139095496

IUPAC(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\OCc3ccccc3[C@]23C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c1-17-11-13-20(14-12-17)29(26,27)25-23-24(15-22(24)18-7-3-2-4-8-18)21-10-6-5-9-19(21)16-28-23/h2-14,22H,15-16H2,1H3/b25-23-/t22-,24-/m0/s1
InChIKeyLFEYIKFFYVMSEL-ROBFFYTESA-N
MW403.50 g/mol
LogP4.74
Rot. Bonds3

About (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide

(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide (PubChem CID 139095496) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide
PubChem CID139095496
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\OCc3ccccc3[C@]23C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H21NO3S/c1-17-11-13-20(14-12-17)29(26,27)25-23-24(15-22(24)18-7-3-2-4-8-18)21-10-6-5-9-19(21)16-28-23/h2-14,22H,15-16H2,1H3/b25-23-/t22-,24-/m0/s1
InChIKeyLFEYIKFFYVMSEL-ROBFFYTESA-N
XLogP4.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroindol-2-ylidene)-4-methylbenzenesulfonamide
CID 169450837
(NZ)-N-[(4R,5R)-3,3-dichloro-5-(4-chlorophenyl)sulfanyl-4-phenyloxolan-2-ylidene]-4-methylbenzenesulfonamide
CID 134919732
(NZ)-N-[(7aR)-6,6-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]-4-methylbenzenesulfonamide
CID 139038854
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(NE)-4-methyl-N-(oxan-2-ylidene)benzenesulfonamide
CID 6144298
4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
CID 57338971
4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
CID 175911792
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide
CID 139122251
diethyl (3S,5'R)-5'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[1H-2-benzofuran-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 138975475
(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
CID 11663736

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide (CID 139095496) is (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\OCc3ccccc3[C@]23C[C@H]3c2ccccc2)cc1.
What is the InChIKey of (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide?
The InChIKey is LFEYIKFFYVMSEL-ROBFFYTESA-N. The full InChI is InChI=1S/C24H21NO3S/c1-17-11-13-20(14-12-17)29(26,27)25-23-24(15-22(24)18-7-3-2-4-8-18)21-10-6-5-9-19(21)16-28-23/h2-14,22H,15-16H2,1H3/b25-23-/t22-,24-/m0/s1.
What are the key properties of (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide?
(NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-methyl-N-[(2'S,4R)-2'-phenylspiro[1H-isochromene-4,1'-cyclopropane]-3-ylidene]benzenesulfonamide is sourced from PubChem (CID 139095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).