N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide

C25H24N6O3S2 — CID 101043725

About N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide

N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide (PubChem CID 101043725) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide
• PubChem CID: 101043725
• Molecular Formula: C25H24N6O3S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide
• SMILES: CNc1nc2sc(-c3cccc([C@@H](C)NC(=O)c4ccccc4S(C)(=O)=O)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C25H24N6O3S2/c1-14(28-23(32)17-10-5-6-11-18(17)36(4,33)34)15-8-7-9-16(12-15)24-29-20-21-19(27-13-31(21)3)22(26-2)30-25(20)35-24/h5-14H,1-4H3,(H,26,30)(H,28,32)/t14-/m1/s1
• InChIKey: SRRNUFQCQFVAPF-CQSZACIVSA-N
• XLogP: 4.18
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide?

The IUPAC name of N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide (CID 101043725) is N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide.

What is the SMILES notation for N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide?

The canonical SMILES for N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide is CNc1nc2sc(-c3cccc([C@@H](C)NC(=O)c4ccccc4S(C)(=O)=O)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide?

The InChIKey is SRRNUFQCQFVAPF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-14(28-23(32)17-10-5-6-11-18(17)36(4,33)34)15-8-7-9-16(12-15)24-29-20-21-19(27-13-31(21)3)22(26-2)30-25(20)35-24/h5-14H,1-4H3,(H,26,30)(H,28,32)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide?

N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide has a molecular weight of 520.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 101043725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).