[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone

C32H29NO3S — CID 139123928

IUPAC[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2c3ccccc3[C@H]3[C@@H]([C@H]2c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO3S/c1-20-8-14-23(15-9-20)28-29(32(34)24-16-10-21(2)11-17-24)26-6-4-5-7-27(26)30-31(28)33(30)37(35,36)25-18-12-22(3)13-19-25/h4-19,28-31H,1-3H3/t28-,29+,30-,31+,33?/m0/s1
InChIKeyCFSJWWABOVMUSI-JESYUTKLSA-N
MW507.66 g/mol
LogP6.49
Rot. Bonds5

About [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone

[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone (PubChem CID 139123928) has the molecular formula C32H29NO3S and a molecular weight of 507.66 g/mol. Its IUPAC name is [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone
PubChem CID139123928
Molecular FormulaC32H29NO3S
Molecular Weight507.66 g/mol
Exact Mass507.19
IUPAC Name[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2c3ccccc3[C@H]3[C@@H]([C@H]2c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO3S/c1-20-8-14-23(15-9-20)28-29(32(34)24-16-10-21(2)11-17-24)26-6-4-5-7-27(26)30-31(28)33(30)37(35,36)25-18-12-22(3)13-19-25/h4-19,28-31H,1-3H3/t28-,29+,30-,31+,33?/m0/s1
InChIKeyCFSJWWABOVMUSI-JESYUTKLSA-N
XLogP6.49
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
CID 162399101
3-(4-Methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one
CID 76527615
[(6S)-1-(4-methylphenyl)sulfonyl-6-naphthalen-2-yl-3,6-dihydro-2H-pyridin-5-yl]-phenylmethanone
CID 139051733
(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
CID 10993131
(4bR,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
CID 11047736
3-(Benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 145418746
cis-1-tosyl-1,10b-Dihydrodibenzo[3,4:6,7]cyclohepta[1,2-b]azirin-6(1aH)-one
CID 57412359
[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)aziridin-2-yl]-phenylmethanone
CID 101382322
4-[Tert-butyl-[(4-methylphenyl)methyl]amino]-1-[2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl]butan-1-one
CID 160001474
7-Phenyl-2-tosyl-3,4-dihydro-1H-benzo[c]azepin-5(2H)-one
CID 176458955
2-Tosyl-3,4-dihydro-1H-naphtho[2,3-c]azepin-5(2H)-one
CID 176458960
8-Phenyl-2-tosyl-3,4-dihydro-1H-benzo[c]azepin-5(2H)-one
CID 176459022

Frequently Asked Questions

What is the IUPAC name of [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone (CID 139123928) is [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@@H]2c3ccccc3[C@H]3[C@@H]([C@H]2c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is CFSJWWABOVMUSI-JESYUTKLSA-N. The full InChI is InChI=1S/C32H29NO3S/c1-20-8-14-23(15-9-20)28-29(32(34)24-16-10-21(2)11-17-24)26-6-4-5-7-27(26)30-31(28)33(30)37(35,36)25-18-12-22(3)13-19-25/h4-19,28-31H,1-3H3/t28-,29+,30-,31+,33?/m0/s1.
What are the key properties of [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone?
[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 507.66 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139123928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).