4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide

C32H38FN9O3S — CID 122687286

IUPAC4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H38FN9O3S/c1-21-30(39(4)37-36-21)23-19-27-29(34-20-23)25-9-10-28(40-13-15-41(16-14-40)46(43,44)38(2)3)35-32(25)42(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)33/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1
InChIKeyNMXSLYLDQWSKLE-HKBQPEDESA-N
MW647.78 g/mol
LogP3.77
Rot. Bonds7

About 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide

4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 122687286) has the molecular formula C32H38FN9O3S and a molecular weight of 647.78 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID122687286
Molecular FormulaC32H38FN9O3S
Molecular Weight647.78 g/mol
Exact Mass647.28
IUPAC Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H38FN9O3S/c1-21-30(39(4)37-36-21)23-19-27-29(34-20-23)25-9-10-28(40-13-15-41(16-14-40)46(43,44)38(2)3)35-32(25)42(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)33/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1
InChIKeyNMXSLYLDQWSKLE-HKBQPEDESA-N
XLogP3.77
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide (CID 122687286) is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is NMXSLYLDQWSKLE-HKBQPEDESA-N. The full InChI is InChI=1S/C32H38FN9O3S/c1-21-30(39(4)37-36-21)23-19-27-29(34-20-23)25-9-10-28(40-13-15-41(16-14-40)46(43,44)38(2)3)35-32(25)42(27)31(22-11-17-45-18-12-22)24-7-5-6-8-26(24)33/h5-10,19-20,22,31H,11-18H2,1-4H3/t31-/m0/s1.
What are the key properties of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 647.78 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 122687286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).