N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide

C31H33FN4O9S — CID 165422456

About N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide

N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 165422456) has the molecular formula C31H33FN4O9S and a molecular weight of 656.69 g/mol. Its IUPAC name is N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide
• PubChem CID: 165422456
• Molecular Formula: C31H33FN4O9S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.20
• IUPAC Name: N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide
• SMILES: COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CNS(=O)(=O)c3ccc(F)c(C)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C31H33FN4O9S/c1-18-8-24(6-7-25(18)32)46(40,41)34-14-30(38)36-15-26-28(16-36)45-21-5-4-19(27(12-21)43-3)13-33-29(37)17-44-23-10-20(31(39)35-26)9-22(11-23)42-2/h4-12,26,28,34H,13-17H2,1-3H3,(H,33,37)(H,35,39)/t26-,28-/m0/s1
• InChIKey: RKDJQMHUNANAAS-XCZPVHLTSA-N
• XLogP: 1.53
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide?

The IUPAC name of N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide (CID 165422456) is N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide is COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CNS(=O)(=O)c3ccc(F)c(C)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide?

The InChIKey is RKDJQMHUNANAAS-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H33FN4O9S/c1-18-8-24(6-7-25(18)32)46(40,41)34-14-30(38)36-15-26-28(16-36)45-21-5-4-19(27(12-21)43-3)13-33-29(37)17-44-23-10-20(31(39)35-26)9-22(11-23)42-2/h4-12,26,28,34H,13-17H2,1-3H3,(H,33,37)(H,35,39)/t26-,28-/m0/s1.

What are the key properties of N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide?

N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 656.69 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,7S)-12,21-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]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 165422456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).