2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide

C49H51F6N9O4S2 — CID 163976817

About 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide

2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide (PubChem CID 163976817) has the molecular formula C49H51F6N9O4S2 and a molecular weight of 1008.13 g/mol. Its IUPAC name is 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide.

Molecular Properties

• Compound Name: 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide
• PubChem CID: 163976817
• Molecular Formula: C49H51F6N9O4S2
• Molecular Weight: 1008.13 g/mol
• Exact Mass: 1007.34
• IUPAC Name: 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide
• SMILES: CCCN1CCC/C=C/c2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.NCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
• InChI: InChI=1S/C25H25F3N4O2S.C24H26F3N5O2S/c1-2-16-32-17-7-3-4-9-18-10-5-6-11-19(18)24-20(25(26,27)28)14-15-21(29-24)31-35(33,34)23-13-8-12-22(32)30-23;25-24(26,27)19-12-13-20-29-23(19)18-9-4-3-8-17(18)7-2-1-5-15-32(16-14-28)21-10-6-11-22(30-21)35(33,34)31-20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H,29,31);3-4,6,8-13H,1-2,5,7,14-16,28H2,(H,29,31)/b9-4+
• InChIKey: SUWHULAJFQYZDI-JOKMOOFLSA-N
• XLogP: 10.44
• TPSA: 176.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.13
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide?

The IUPAC name of 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide (CID 163976817) is 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide.

What is the SMILES notation for 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide?

The canonical SMILES for 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide is CCCN1CCC/C=C/c2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.NCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.

What is the InChIKey of 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide?

The InChIKey is SUWHULAJFQYZDI-JOKMOOFLSA-N. The full InChI is InChI=1S/C25H25F3N4O2S.C24H26F3N5O2S/c1-2-16-32-17-7-3-4-9-18-10-5-6-11-19(18)24-20(25(26,27)28)14-15-21(29-24)31-35(33,34)23-13-8-12-22(32)30-23;25-24(26,27)19-12-13-20-29-23(19)18-9-4-3-8-17(18)7-2-1-5-15-32(16-14-28)21-10-6-11-22(30-21)35(33,34)31-20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H,29,31);3-4,6,8-13H,1-2,5,7,14-16,28H2,(H,29,31)/b9-4+;.

What are the key properties of 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide?

2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide has a molecular weight of 1008.13 g/mol, XLogP of 10.44, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethanamine;(8E)-13-propyl-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,8,14(26),15,17,21(25),22-decaene 19,19-dioxide is sourced from PubChem (CID 163976817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).