N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide

C32H30N4O5S — CID 157467099

About N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide

N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide (PubChem CID 157467099) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide
• PubChem CID: 157467099
• Molecular Formula: C32H30N4O5S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide
• SMILES: C=CC(=O)Cc1cccc(S(=O)(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)c1
• InChI: InChI=1S/C32H30N4O5S/c1-2-28(37)18-23-8-6-11-30(19-23)42(38,39)36-27-17-24-16-26(21-27)34-32-33-13-12-31(35-32)25-9-7-10-29(20-25)41-15-5-3-4-14-40-22-24/h2-4,6-13,16-17,19-21,36H,1,5,14-15,18,22H2,(H,33,34,35)/b4-3+
• InChIKey: UTTYJCDYZKDSBC-ONEGZZNKSA-N
• XLogP: 5.84
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide?

The IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide (CID 157467099) is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide.

What is the SMILES notation for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide?

The canonical SMILES for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide is C=CC(=O)Cc1cccc(S(=O)(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)c1.

What is the InChIKey of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide?

The InChIKey is UTTYJCDYZKDSBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H30N4O5S/c1-2-28(37)18-23-8-6-11-30(19-23)42(38,39)36-27-17-24-16-26(21-27)34-32-33-13-12-31(35-32)25-9-7-10-29(20-25)41-15-5-3-4-14-40-22-24/h2-4,6-13,16-17,19-21,36H,1,5,14-15,18,22H2,(H,33,34,35)/b4-3+.

What are the key properties of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide?

N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzenesulfonamide is sourced from PubChem (CID 157467099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).