(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide

C22H31N3O5S — CID 164553239

IUPAC(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)/N=C1\CCCN2C(=O)COc3ncccc3C3CCC(CC3)OCC12
InChIInChI=1S/C22H31N3O5S/c1-15(2)31(27,28)24-19-6-4-12-25-20(19)13-29-17-9-7-16(8-10-17)18-5-3-11-23-22(18)30-14-21(25)26/h3,5,11,15-17,20H,4,6-10,12-14H2,1-2H3/b24-19+
InChIKeyCTVXHWQQHXXFBC-LYBHJNIJSA-N
MW449.57 g/mol
LogP2.69
Rot. Bonds2

About (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide

(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide (PubChem CID 164553239) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide.

Molecular Properties

Compound Name(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide
PubChem CID164553239
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)/N=C1\CCCN2C(=O)COc3ncccc3C3CCC(CC3)OCC12
InChIInChI=1S/C22H31N3O5S/c1-15(2)31(27,28)24-19-6-4-12-25-20(19)13-29-17-9-7-16(8-10-17)18-5-3-11-23-22(18)30-14-21(25)26/h3,5,11,15-17,20H,4,6-10,12-14H2,1-2H3/b24-19+
InChIKeyCTVXHWQQHXXFBC-LYBHJNIJSA-N
XLogP2.69
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide?
The IUPAC name of (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide (CID 164553239) is (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide.
What is the SMILES notation for (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide?
The canonical SMILES for (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide is CC(C)S(=O)(=O)/N=C1\CCCN2C(=O)COc3ncccc3C3CCC(CC3)OCC12.
What is the InChIKey of (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide?
The InChIKey is CTVXHWQQHXXFBC-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-15(2)31(27,28)24-19-6-4-12-25-20(19)13-29-17-9-7-16(8-10-17)18-5-3-11-23-22(18)30-14-21(25)26/h3,5,11,15-17,20H,4,6-10,12-14H2,1-2H3/b24-19+.
What are the key properties of (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide?
(NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide has a molecular weight of 449.57 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(10-oxo-8,18-dioxa-6,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-ylidene)propane-2-sulfonamide is sourced from PubChem (CID 164553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).