N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide

C27H26FN3O4S — CID 25216918

IUPACN-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C27H26FN3O4S/c1-5-16-8-11-22-20(13-16)23-19-7-6-12-29-25(19)35-26(32)24(23)31(22)15-17-14-18(9-10-21(17)28)36(33,34)30-27(2,3)4/h6-14,30H,5,15H2,1-4H3
InChIKeyWHOGJEWPJBOGOG-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.12
Rot. Bonds5

About N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide

N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 25216918) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID25216918
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC NameN-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C27H26FN3O4S/c1-5-16-8-11-22-20(13-16)23-19-7-6-12-29-25(19)35-26(32)24(23)31(22)15-17-14-18(9-10-21(17)28)36(33,34)30-27(2,3)4/h6-14,30H,5,15H2,1-4H3
InChIKeyWHOGJEWPJBOGOG-UHFFFAOYSA-N
XLogP5.12
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide (CID 25216918) is N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1F.
What is the InChIKey of N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is WHOGJEWPJBOGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-5-16-8-11-22-20(13-16)23-19-7-6-12-29-25(19)35-26(32)24(23)31(22)15-17-14-18(9-10-21(17)28)36(33,34)30-27(2,3)4/h6-14,30H,5,15H2,1-4H3.
What are the key properties of N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide?
N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 507.59 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 25216918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).