2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine

C28H32F3N5O2S — CID 45279792

IUPAC2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
SMILESNC1CCCCC1Nc1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F3N5O2S/c29-28(30,31)19-7-11-22(12-8-19)39(37,38)36-21-13-18(14-27(36)23-16-33-35-26(23)15-21)17-5-9-20(10-6-17)34-25-4-2-1-3-24(25)32/h5-12,16,18,21,24-25,27,34H,1-4,13-15,32H2,(H,33,35)
InChIKeyLNNBVNKEPCPJFS-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.34
Rot. Bonds5

About 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine

2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine (PubChem CID 45279792) has the molecular formula C28H32F3N5O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
PubChem CID45279792
Molecular FormulaC28H32F3N5O2S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
SMILESNC1CCCCC1Nc1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F3N5O2S/c29-28(30,31)19-7-11-22(12-8-19)39(37,38)36-21-13-18(14-27(36)23-16-33-35-26(23)15-21)17-5-9-20(10-6-17)34-25-4-2-1-3-24(25)32/h5-12,16,18,21,24-25,27,34H,1-4,13-15,32H2,(H,33,35)
InChIKeyLNNBVNKEPCPJFS-UHFFFAOYSA-N
XLogP5.34
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine (CID 45279792) is 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine is NC1CCCCC1Nc1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine?
The InChIKey is LNNBVNKEPCPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2S/c29-28(30,31)19-7-11-22(12-8-19)39(37,38)36-21-13-18(14-27(36)23-16-33-35-26(23)15-21)17-5-9-20(10-6-17)34-25-4-2-1-3-24(25)32/h5-12,16,18,21,24-25,27,34H,1-4,13-15,32H2,(H,33,35).
What are the key properties of 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine?
2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine has a molecular weight of 559.66 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 45279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).