N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide

C29H25N3O6S — CID 4903789

IUPACN,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C29H25N3O6S/c1-4-31(5-2)39(35,36)20-13-10-19(11-14-20)25-24-26(33)22-15-12-18-8-6-7-9-21(18)27(22)37-28(24)29(34)32(25)23-16-17(3)38-30-23/h6-16,25H,4-5H2,1-3H3
InChIKeyPUIGCCRUOQRPER-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.02
Rot. Bonds6

About N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide

N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide (PubChem CID 4903789) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide
PubChem CID4903789
Molecular FormulaC29H25N3O6S
Molecular Weight543.60 g/mol
Exact Mass543.15
IUPAC NameN,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C29H25N3O6S/c1-4-31(5-2)39(35,36)20-13-10-19(11-14-20)25-24-26(33)22-15-12-18-8-6-7-9-21(18)27(22)37-28(24)29(34)32(25)23-16-17(3)38-30-23/h6-16,25H,4-5H2,1-3H3
InChIKeyPUIGCCRUOQRPER-UHFFFAOYSA-N
XLogP5.02
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide with MolForge

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Related Compounds

13-[4-(azepan-1-ylsulfonyl)phenyl]-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 4910910
13-(4-ethoxy-3-methoxyphenyl)-14-(5-methyl-1,2-oxazol-3-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 4910326
(13S)-14-(5-methyl-1,2-oxazol-3-yl)-13-pyridin-2-yl-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 7554879
6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4903810
(1R)-2-(5-methyl-1,2-oxazol-3-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7596232
7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
(1R)-1-(4-methoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7632172
(13S)-13-(4-methylphenyl)-14-(1,3-thiazol-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 42066206
7-bromo-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4902958
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
(1S)-7-chloro-1-(4-ethoxyphenyl)-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41102030
(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide (CID 4903789) is N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2c2cc(C)on2)cc1.
What is the InChIKey of N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide?
The InChIKey is PUIGCCRUOQRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-4-31(5-2)39(35,36)20-13-10-19(11-14-20)25-24-26(33)22-15-12-18-8-6-7-9-21(18)27(22)37-28(24)29(34)32(25)23-16-17(3)38-30-23/h6-16,25H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide?
N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide has a molecular weight of 543.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[14-(5-methyl-1,2-oxazol-3-yl)-11,15-dioxo-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-13-yl]benzenesulfonamide is sourced from PubChem (CID 4903789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).