N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C18H18FN5O2S2 — CID 155557669

IUPACN-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)c(F)c4)nn(C)c3c2c1C
InChIInChI=1S/C18H18FN5O2S2/c1-9-10(2)21-22-18-14(9)15-16(27-18)17(23-24(15)3)20-8-11-5-6-13(12(19)7-11)28(4,25)26/h5-7H,8H2,1-4H3,(H,20,23)
InChIKeyWZDVXIQBWKXPFA-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.35
Rot. Bonds4

About N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 155557669) has the molecular formula C18H18FN5O2S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID155557669
Molecular FormulaC18H18FN5O2S2
Molecular Weight419.51 g/mol
Exact Mass419.09
IUPAC NameN-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)c(F)c4)nn(C)c3c2c1C
InChIInChI=1S/C18H18FN5O2S2/c1-9-10(2)21-22-18-14(9)15-16(27-18)17(23-24(15)3)20-8-11-5-6-13(12(19)7-11)28(4,25)26/h5-7H,8H2,1-4H3,(H,20,23)
InChIKeyWZDVXIQBWKXPFA-UHFFFAOYSA-N
XLogP3.35
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 155557669) is N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)c(F)c4)nn(C)c3c2c1C.
What is the InChIKey of N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is WZDVXIQBWKXPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S2/c1-9-10(2)21-22-18-14(9)15-16(27-18)17(23-24(15)3)20-8-11-5-6-13(12(19)7-11)28(4,25)26/h5-7H,8H2,1-4H3,(H,20,23).
What are the key properties of N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 419.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylsulfonylphenyl)methyl]-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 155557669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).