(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene

C42H39NO3S — CID 138964027

IUPAC(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3cc4c(cc32)[C@]2(C)CCC3c5ccc(OCc6ccccc6)cc5CCC3C2C4)cc1
InChIInChI=1S/C42H39NO3S/c1-27-12-16-32(17-13-27)47(44,45)43-40-11-7-6-10-36(40)37-23-30-24-39-35-18-14-29-22-31(46-26-28-8-4-3-5-9-28)15-19-33(29)34(35)20-21-42(39,2)38(30)25-41(37)43/h3-13,15-17,19,22-23,25,34-35,39H,14,18,20-21,24,26H2,1-2H3/t34?,35?,39?,42-/m0/s1
InChIKeyPEHVOHCNODMWGI-ZRCJMAFRSA-N
MW637.85 g/mol
LogP9.49
Rot. Bonds5

About (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene

(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene (PubChem CID 138964027) has the molecular formula C42H39NO3S and a molecular weight of 637.85 g/mol. Its IUPAC name is (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene.

Molecular Properties

Compound Name(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene
PubChem CID138964027
Molecular FormulaC42H39NO3S
Molecular Weight637.85 g/mol
Exact Mass637.27
IUPAC Name(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3cc4c(cc32)[C@]2(C)CCC3c5ccc(OCc6ccccc6)cc5CCC3C2C4)cc1
InChIInChI=1S/C42H39NO3S/c1-27-12-16-32(17-13-27)47(44,45)43-40-11-7-6-10-36(40)37-23-30-24-39-35-18-14-29-22-31(46-26-28-8-4-3-5-9-28)15-19-33(29)34(35)20-21-42(39,2)38(30)25-41(37)43/h3-13,15-17,19,22-23,25,34-35,39H,14,18,20-21,24,26H2,1-2H3/t34?,35?,39?,42-/m0/s1
InChIKeyPEHVOHCNODMWGI-ZRCJMAFRSA-N
XLogP9.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene with MolForge

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Related Compounds

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CID 154715776
5-Fluoro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indole
CID 154715777
5-Fluoro-2-(2-methoxynaphthalen-1-yl)-3-(2-methylphenyl)-1-(4-methylphenyl)sulfonylindole
CID 164683383
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
CID 164683406
9-[4-(4-ethenylphenoxy)phenyl]-N-[6-[9-(4-ethenylphenyl)carbazol-3-yl]naphthalen-2-yl]-N-(4-fluorophenyl)-9-phenylfluoren-2-amine
CID 148223147
N-[4-[6-[6-(4-ethenylphenoxy)hexoxy]-9-phenylcarbazol-3-yl]phenyl]-9-[3-(4-ethenylphenyl)propyl]-N-[4-(4-fluorophenyl)phenyl]-9-phenylfluoren-2-amine
CID 155015359
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[6-(4-ethenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-N-(4-fluorophenyl)-9-(4-methylphenyl)fluoren-2-amine
CID 156376285
N-[4-[6,9-bis(4-ethenylphenyl)carbazol-3-yl]phenyl]-9-(2,5-dimethylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]-N-(4-fluorophenyl)fluoren-2-amine
CID 156376286
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[6-[4-(4-ethenylphenoxy)phenyl]-9-phenylcarbazol-3-yl]phenyl]-9-[4-(2-ethylhexoxy)phenyl]-N-(4-fluorophenyl)fluoren-2-amine
CID 156376287
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[6-(4-ethenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenyl-N-[4-(trifluoromethyl)phenyl]fluoren-2-amine
CID 156376293
N-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-9-phenyl-N-[4-(trifluoromethyl)phenyl]fluoren-2-amine
CID 156376296
N-[4-(4-tert-butylphenyl)phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]-2,5-dimethylphenyl]-9-phenylfluoren-2-amine
CID 156376300

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene?
The IUPAC name of (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene (CID 138964027) is (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene.
What is the SMILES notation for (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene?
The canonical SMILES for (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene is Cc1ccc(S(=O)(=O)n2c3ccccc3c3cc4c(cc32)[C@]2(C)CCC3c5ccc(OCc6ccccc6)cc5CCC3C2C4)cc1.
What is the InChIKey of (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene?
The InChIKey is PEHVOHCNODMWGI-ZRCJMAFRSA-N. The full InChI is InChI=1S/C42H39NO3S/c1-27-12-16-32(17-13-27)47(44,45)43-40-11-7-6-10-36(40)37-23-30-24-39-35-18-14-29-22-31(46-26-28-8-4-3-5-9-28)15-19-33(29)34(35)20-21-42(39,2)38(30)25-41(37)43/h3-13,15-17,19,22-23,25,34-35,39H,14,18,20-21,24,26H2,1-2H3/t34?,35?,39?,42-/m0/s1.
What are the key properties of (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene?
(1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene has a molecular weight of 637.85 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-5-(4-methylphenyl)sulfonyl-22-phenylmethoxy-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.020,25]octacosa-2,4(12),6,8,10,13,20(25),21,23-nonaene is sourced from PubChem (CID 138964027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).