N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide

C31H36N4O9S2 — CID 169412684

About N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide

N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide (PubChem CID 169412684) has the molecular formula C31H36N4O9S2 and a molecular weight of 672.78 g/mol. Its IUPAC name is N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide
• PubChem CID: 169412684
• Molecular Formula: C31H36N4O9S2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.19
• IUPAC Name: N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)CNS(=O)(=O)c3cccs3)CC[C@@H]1O2
• InChI: InChI=1S/C31H36N4O9S2/c1-41-25-9-5-20-6-10-28(36)32-16-21-7-8-22(15-26(21)42-2)44-24-11-12-35(18-23(24)34-29(37)19-43-27(25)14-20)30(38)17-33-46(39,40)31-4-3-13-45-31/h3-5,7-9,13-15,23-24,33H,6,10-12,16-19H2,1-2H3,(H,32,36)(H,34,37)/t23-,24+/m1/s1
• InChIKey: XBTHIERVFOFHFR-RPWUZVMVSA-N
• XLogP: 1.85
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide?

The IUPAC name of N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide (CID 169412684) is N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)CNS(=O)(=O)c3cccs3)CC[C@@H]1O2.

What is the InChIKey of N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide?

The InChIKey is XBTHIERVFOFHFR-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H36N4O9S2/c1-41-25-9-5-20-6-10-28(36)32-16-21-7-8-22(15-26(21)42-2)44-24-11-12-35(18-23(24)34-29(37)19-43-27(25)14-20)30(38)17-33-46(39,40)31-4-3-13-45-31/h3-5,7-9,13-15,23-24,33H,6,10-12,16-19H2,1-2H3,(H,32,36)(H,34,37)/t23-,24+/m1/s1.

What are the key properties of N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide?

N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide has a molecular weight of 672.78 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,8R)-14,24-dimethoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaen-6-yl]-2-oxoethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 169412684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).