N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide

C28H30N4O7S2 — CID 164699593

About N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide

N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide (PubChem CID 164699593) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide
• PubChem CID: 164699593
• Molecular Formula: C28H30N4O7S2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.16
• IUPAC Name: N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide
• SMILES: CNC(=O)c1cc(S(=O)(=O)N2CC[C@@H]3Oc4ccc(cc4)CNC(=O)COc4cc(ccc4C)C(=O)N[C@H]3C2)cs1
• InChI: InChI=1S/C28H30N4O7S2/c1-17-3-6-19-11-24(17)38-15-26(33)30-13-18-4-7-20(8-5-18)39-23-9-10-32(14-22(23)31-27(19)34)41(36,37)21-12-25(40-16-21)28(35)29-2/h3-8,11-12,16,22-23H,9-10,13-15H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t22-,23-/m0/s1
• InChIKey: KNHMHLRMOGWUPK-GOTSBHOMSA-N
• XLogP: 2.07
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide?

The IUPAC name of N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide (CID 164699593) is N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide.

What is the SMILES notation for N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide?

The canonical SMILES for N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide is CNC(=O)c1cc(S(=O)(=O)N2CC[C@@H]3Oc4ccc(cc4)CNC(=O)COc4cc(ccc4C)C(=O)N[C@H]3C2)cs1.

What is the InChIKey of N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide?

The InChIKey is KNHMHLRMOGWUPK-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30N4O7S2/c1-17-3-6-19-11-24(17)38-15-26(33)30-13-18-4-7-20(8-5-18)39-23-9-10-32(14-22(23)31-27(19)34)41(36,37)21-12-25(40-16-21)28(35)29-2/h3-8,11-12,16,22-23H,9-10,13-15H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t22-,23-/m0/s1.

What are the key properties of N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide?

N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[(3S,8S)-14-methyl-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]sulfonyl]thiophene-2-carboxamide is sourced from PubChem (CID 164699593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).