4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide

C31H34N6O4S — CID 67362094

IUPAC4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12
InChIInChI=1S/C31H34N6O4S/c1-4-26-27-29-24(20-34-35(29)3)19-33-30(27)37(42(39,40)25-11-5-21(2)6-12-25)28(26)22-7-9-23(10-8-22)31(38)32-13-14-36-15-17-41-18-16-36/h5-12,19-20H,4,13-18H2,1-3H3,(H,32,38)
InChIKeyOURIVEBFWCRGKJ-UHFFFAOYSA-N
MW586.72 g/mol
LogP3.76
Rot. Bonds8

About 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide

4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 67362094) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID67362094
Molecular FormulaC31H34N6O4S
Molecular Weight586.72 g/mol
Exact Mass586.24
IUPAC Name4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12
InChIInChI=1S/C31H34N6O4S/c1-4-26-27-29-24(20-34-35(29)3)19-33-30(27)37(42(39,40)25-11-5-21(2)6-12-25)28(26)22-7-9-23(10-8-22)31(38)32-13-14-36-15-17-41-18-16-36/h5-12,19-20H,4,13-18H2,1-3H3,(H,32,38)
InChIKeyOURIVEBFWCRGKJ-UHFFFAOYSA-N
XLogP3.76
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 67362094) is 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide is CCc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12.
What is the InChIKey of 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is OURIVEBFWCRGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-4-26-27-29-24(20-34-35(29)3)19-33-30(27)37(42(39,40)25-11-5-21(2)6-12-25)28(26)22-7-9-23(10-8-22)31(38)32-13-14-36-15-17-41-18-16-36/h5-12,19-20H,4,13-18H2,1-3H3,(H,32,38).
What are the key properties of 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 586.72 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 67362094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).