ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide

C28H32N6O4S2 — CID 143249306

IUPACethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide
SMILESCC.COc1ccc(-c2cnc3nc2NCCCNS(=O)c2cc(cc(NS(=O)(=O)c4ccccc4)c2)N3)cc1
InChIInChI=1S/C26H26N6O4S2.C2H6/c1-36-21-10-8-18(9-11-21)24-17-28-26-30-19-14-20(32-38(34,35)23-6-3-2-4-7-23)16-22(15-19)37(33)29-13-5-12-27-25(24)31-26;1-2/h2-4,6-11,14-17,29,32H,5,12-13H2,1H3,(H2,27,28,30,31);1-2H3
InChIKeyNFVUNEXSJVOMDW-UHFFFAOYSA-N
MW580.74 g/mol
LogP5.15
Rot. Bonds5

About ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide

ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide (PubChem CID 143249306) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide
PubChem CID143249306
Molecular FormulaC28H32N6O4S2
Molecular Weight580.74 g/mol
Exact Mass580.19
IUPAC Nameethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide
SMILESCC.COc1ccc(-c2cnc3nc2NCCCNS(=O)c2cc(cc(NS(=O)(=O)c4ccccc4)c2)N3)cc1
InChIInChI=1S/C26H26N6O4S2.C2H6/c1-36-21-10-8-18(9-11-21)24-17-28-26-30-19-14-20(32-38(34,35)23-6-3-2-4-7-23)16-22(15-19)37(33)29-13-5-12-27-25(24)31-26;1-2/h2-4,6-11,14-17,29,32H,5,12-13H2,1H3,(H2,27,28,30,31);1-2H3
InChIKeyNFVUNEXSJVOMDW-UHFFFAOYSA-N
XLogP5.15
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide with MolForge

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Related Compounds

ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene
CID 143307277
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-ethylbenzenesulfonamide
CID 58696152
3-chloro-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]benzenesulfonamide
CID 58696177
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
6-(4-ethoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 11992338
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-[4,5-difluoro-2-(4-methoxyphenyl)phenyl]benzenesulfonamide
CID 67653567
N-(6-methoxyquinolin-8-yl)benzenesulfonamide
CID 821430
6-(2,4-dimethoxyphenyl)-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11705167
4-methoxy-N-[4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714466
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 4897163

Frequently Asked Questions

What is the IUPAC name of ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide?
The IUPAC name of ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide (CID 143249306) is ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide.
What is the SMILES notation for ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide?
The canonical SMILES for ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide is CC.COc1ccc(-c2cnc3nc2NCCCNS(=O)c2cc(cc(NS(=O)(=O)c4ccccc4)c2)N3)cc1.
What is the InChIKey of ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide?
The InChIKey is NFVUNEXSJVOMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S2.C2H6/c1-36-21-10-8-18(9-11-21)24-17-28-26-30-19-14-20(32-38(34,35)23-6-3-2-4-7-23)16-22(15-19)37(33)29-13-5-12-27-25(24)31-26;1-2/h2-4,6-11,14-17,29,32H,5,12-13H2,1H3,(H2,27,28,30,31);1-2H3.
What are the key properties of ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide?
ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide has a molecular weight of 580.74 g/mol, XLogP of 5.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[6-(4-methoxyphenyl)-13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]benzenesulfonamide is sourced from PubChem (CID 143249306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).