2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide

C22H24N6O4S2 — CID 58557812

IUPAC2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](N5CCCS5(=O)=O)C4)n23)cc1
InChIInChI=1S/C22H24N6O4S2/c1-15-3-7-18(8-4-15)34(31,32)27-11-9-19-22(27)23-14-20-24-25-21(28(19)20)16-5-6-17(13-16)26-10-2-12-33(26,29)30/h3-4,7-9,11,14,16-17H,2,5-6,10,12-13H2,1H3/t16?,17-/m0/s1
InChIKeyMHTKEGLQNSBCAU-DJNXLDHESA-N
MW500.61 g/mol
LogP2.30
Rot. Bonds4

About 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide

2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 58557812) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID58557812
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](N5CCCS5(=O)=O)C4)n23)cc1
InChIInChI=1S/C22H24N6O4S2/c1-15-3-7-18(8-4-15)34(31,32)27-11-9-19-22(27)23-14-20-24-25-21(28(19)20)16-5-6-17(13-16)26-10-2-12-33(26,29)30/h3-4,7-9,11,14,16-17H,2,5-6,10,12-13H2,1H3/t16?,17-/m0/s1
InChIKeyMHTKEGLQNSBCAU-DJNXLDHESA-N
XLogP2.30
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide (CID 58557812) is 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](N5CCCS5(=O)=O)C4)n23)cc1.
What is the InChIKey of 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is MHTKEGLQNSBCAU-DJNXLDHESA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-15-3-7-18(8-4-15)34(31,32)27-11-9-19-22(27)23-14-20-24-25-21(28(19)20)16-5-6-17(13-16)26-10-2-12-33(26,29)30/h3-4,7-9,11,14,16-17H,2,5-6,10,12-13H2,1H3/t16?,17-/m0/s1.
What are the key properties of 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide?
2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 500.61 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 58557812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).