N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide

C26H26N6O3S2 — CID 53317261

IUPACN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cccc(S(C)(=O)=O)c4)c3)nc2c2c1ncn2C
InChIInChI=1S/C26H26N6O3S2/c1-5-27-23-20-22(32(3)14-28-20)21-26(31-23)36-25(30-21)18-10-6-8-16(12-18)15(2)29-24(33)17-9-7-11-19(13-17)37(4,34)35/h6-15H,5H2,1-4H3,(H,27,31)(H,29,33)/t15-/m0/s1
InChIKeyCTKSQKUNKKLBJD-HNNXBMFYSA-N
MW534.67 g/mol
LogP4.57
Rot. Bonds7

About N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide

N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide (PubChem CID 53317261) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide
PubChem CID53317261
Molecular FormulaC26H26N6O3S2
Molecular Weight534.67 g/mol
Exact Mass534.15
IUPAC NameN-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide
SMILESCCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cccc(S(C)(=O)=O)c4)c3)nc2c2c1ncn2C
InChIInChI=1S/C26H26N6O3S2/c1-5-27-23-20-22(32(3)14-28-20)21-26(31-23)36-25(30-21)18-10-6-8-16(12-18)15(2)29-24(33)17-9-7-11-19(13-17)37(4,34)35/h6-15H,5H2,1-4H3,(H,27,31)(H,29,33)/t15-/m0/s1
InChIKeyCTKSQKUNKKLBJD-HNNXBMFYSA-N
XLogP4.57
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide (CID 53317261) is N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide is CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)c4cccc(S(C)(=O)=O)c4)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide?
The InChIKey is CTKSQKUNKKLBJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-5-27-23-20-22(32(3)14-28-20)21-26(31-23)36-25(30-21)18-10-6-8-16(12-18)15(2)29-24(33)17-9-7-11-19(13-17)37(4,34)35/h6-15H,5H2,1-4H3,(H,27,31)(H,29,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide?
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide has a molecular weight of 534.67 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-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]-3-methylsulfonylbenzamide is sourced from PubChem (CID 53317261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).