N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide

C25H30N4O9S — CID 165421992

About N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 165421992) has the molecular formula C25H30N4O9S and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide
• PubChem CID: 165421992
• Molecular Formula: C25H30N4O9S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CNS(C)(=O)=O)C[C@@H]1NC2=O
• InChI: InChI=1S/C25H30N4O9S/c1-35-18-7-5-16-9-21(18)37-14-23(30)26-10-15-4-6-19(20(8-15)36-2)38-22-13-29(12-17(22)28-25(16)32)24(31)11-27-39(3,33)34/h4-9,17,22,27H,10-14H2,1-3H3,(H,26,30)(H,28,32)/t17-,22-/m0/s1
• InChIKey: XJTVAAFAJIYJRD-JTSKRJEESA-N
• XLogP: -0.35
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide?

The IUPAC name of N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide (CID 165421992) is N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide?

The canonical SMILES for N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CNS(C)(=O)=O)C[C@@H]1NC2=O.

What is the InChIKey of N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide?

The InChIKey is XJTVAAFAJIYJRD-JTSKRJEESA-N. The full InChI is InChI=1S/C25H30N4O9S/c1-35-18-7-5-16-9-21(18)37-14-23(30)26-10-15-4-6-19(20(8-15)36-2)38-22-13-29(12-17(22)28-25(16)32)24(31)11-27-39(3,33)34/h4-9,17,22,27H,10-14H2,1-3H3,(H,26,30)(H,28,32)/t17-,22-/m0/s1.

What are the key properties of N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide?

N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 562.60 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 165421992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).