[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol

C43H56N2O6S4 — CID 24786762

IUPAC[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CO)c3SCCSc3c(CO)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C43H56N2O6S4/c1-30-10-14-38(15-11-30)54(48,49)44-18-9-19-45(55(50,51)39-16-12-31(2)13-17-39)27-33-23-37(43(6,7)8)25-35(29-47)41(33)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25,46-47H,9,18-21,26-29H2,1-8H3
InChIKeyYUPONTQBJVXQFZ-UHFFFAOYSA-N
MW825.20 g/mol
LogP8.55
Rot. Bonds6

About [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol

[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol (PubChem CID 24786762) has the molecular formula C43H56N2O6S4 and a molecular weight of 825.20 g/mol. Its IUPAC name is [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol.

Molecular Properties

Compound Name[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol
PubChem CID24786762
Molecular FormulaC43H56N2O6S4
Molecular Weight825.20 g/mol
Exact Mass824.30
IUPAC Name[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CO)c3SCCSc3c(CO)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C43H56N2O6S4/c1-30-10-14-38(15-11-30)54(48,49)44-18-9-19-45(55(50,51)39-16-12-31(2)13-17-39)27-33-23-37(43(6,7)8)25-35(29-47)41(33)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25,46-47H,9,18-21,26-29H2,1-8H3
InChIKeyYUPONTQBJVXQFZ-UHFFFAOYSA-N
XLogP8.55
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.20
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol with MolForge

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Related Compounds

9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
CID 24786885
2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
CID 24786647
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 3101522
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol?
The IUPAC name of [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol (CID 24786762) is [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol.
What is the SMILES notation for [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol?
The canonical SMILES for [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CO)c3SCCSc3c(CO)cc(C(C)(C)C)cc3C2)cc1.
What is the InChIKey of [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol?
The InChIKey is YUPONTQBJVXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2O6S4/c1-30-10-14-38(15-11-30)54(48,49)44-18-9-19-45(55(50,51)39-16-12-31(2)13-17-39)27-33-23-37(43(6,7)8)25-35(29-47)41(33)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25,46-47H,9,18-21,26-29H2,1-8H3.
What are the key properties of [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol?
[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol has a molecular weight of 825.20 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol is sourced from PubChem (CID 24786762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).