3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene

C29H34N4O8S2 — CID 169421562

IUPAC3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC3
InChIInChI=1S/C29H34N4O8S2/c1-32(2)43(37,38)31-22-8-10-24(11-9-22)42(35,36)33-14-12-20-17-27-26(39-3)18-25(20)29(33)21-6-4-7-23(16-21)40-15-5-13-30-28(34)19-41-27/h4,6-11,16-18,29,31H,5,12-15,19H2,1-3H3,(H,30,34)
InChIKeyHCJODPUXEKHRAI-UHFFFAOYSA-N
MW630.74 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene

3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene (PubChem CID 169421562) has the molecular formula C29H34N4O8S2 and a molecular weight of 630.74 g/mol. Its IUPAC name is 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene.

Molecular Properties

Compound Name3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene
PubChem CID169421562
Molecular FormulaC29H34N4O8S2
Molecular Weight630.74 g/mol
Exact Mass630.18
IUPAC Name3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC3
InChIInChI=1S/C29H34N4O8S2/c1-32(2)43(37,38)31-22-8-10-24(11-9-22)42(35,36)33-14-12-20-17-27-26(39-3)18-25(20)29(33)21-6-4-7-23(16-21)40-15-5-13-30-28(34)19-41-27/h4,6-11,16-18,29,31H,5,12-15,19H2,1-3H3,(H,30,34)
InChIKeyHCJODPUXEKHRAI-UHFFFAOYSA-N
XLogP2.53
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene with MolForge

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Related Compounds

9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411444
9-methoxy-3-(4-methylsulfonylbenzoyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510971
9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169420047
3-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170509259
9-methoxy-3-(tetrazolo[1,5-a]pyridine-6-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169410589
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170502594
3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169410590
9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170503686
9-methoxy-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411715
3-(2-amino-1,3-benzothiazole-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411163
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170504916

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene?
The IUPAC name of 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene (CID 169421562) is 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene.
What is the SMILES notation for 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene?
The canonical SMILES for 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CC3.
What is the InChIKey of 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene?
The InChIKey is HCJODPUXEKHRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8S2/c1-32(2)43(37,38)31-22-8-10-24(11-9-22)42(35,36)33-14-12-20-17-27-26(39-3)18-25(20)29(33)21-6-4-7-23(16-21)40-15-5-13-30-28(34)19-41-27/h4,6-11,16-18,29,31H,5,12-15,19H2,1-3H3,(H,30,34).
What are the key properties of 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene?
3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene has a molecular weight of 630.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene is sourced from PubChem (CID 169421562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).