N-[4-[[(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]sulfamoyl]phenyl]acetamide

About N-[4-[[(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]sulfamoyl]phenyl]acetamide

N-[4-[[(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]sulfamoyl]phenyl]acetamide (PubChem CID 138650360) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[4-[[(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]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name	N-[4-[[(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]sulfamoyl]phenyl]acetamide
PubChem CID	138650360
Molecular Formula	C30H29N5O5S
Molecular Weight	571.66 g/mol
Exact Mass	571.19
IUPAC Name	N-[4-[[(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]sulfamoyl]phenyl]acetamide
SMILES	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1
InChI	InChI=1S/C30H29N5O5S/c1-21(36)32-24-8-10-28(11-9-24)41(37,38)35-26-17-22-16-25(19-26)33-30-31-13-12-29(34-30)23-6-5-7-27(18-23)40-15-4-2-3-14-39-20-22/h2-3,5-13,16-19,35H,4,14-15,20H2,1H3,(H,32,36)(H,31,33,34)/b3-2+
InChIKey	HILIVWJDHGDJQI-NSCUHMNNSA-N
XLogP	5.50
TPSA	131.54 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(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]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(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]sulfamoyl]phenyl]acetamide (CID 138650360) is N-[4-[[(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]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(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]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(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]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1.

What is the InChIKey of N-[4-[[(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]sulfamoyl]phenyl]acetamide?

The InChIKey is HILIVWJDHGDJQI-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-21(36)32-24-8-10-28(11-9-24)41(37,38)35-26-17-22-16-25(19-26)33-30-31-13-12-29(34-30)23-6-5-7-27(18-23)40-15-4-2-3-14-39-20-22/h2-3,5-13,16-19,35H,4,14-15,20H2,1H3,(H,32,36)(H,31,33,34)/b3-2+.

What are the key properties of N-[4-[[(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]sulfamoyl]phenyl]acetamide?

N-[4-[[(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]sulfamoyl]phenyl]acetamide has a molecular weight of 571.66 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(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]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 138650360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).