N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide

C27H24N4O4S2 — CID 139831104

About N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide

N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide (PubChem CID 139831104) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide
• PubChem CID: 139831104
• Molecular Formula: C27H24N4O4S2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.12
• IUPAC Name: N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide
• SMILES: COc1ccc2ccc(S(=O)(=O)N(Cc3ccccn3)[C@H]3CCN(Cc4csc(C#N)c4)C3=O)cc2c1
• InChI: InChI=1S/C27H24N4O4S2/c1-35-23-7-5-20-6-8-25(14-21(20)13-23)37(33,34)31(17-22-4-2-3-10-29-22)26-9-11-30(27(26)32)16-19-12-24(15-28)36-18-19/h2-8,10,12-14,18,26H,9,11,16-17H2,1H3/t26-/m0/s1
• InChIKey: IMDFDCQFQUTEQO-SANMLTNESA-N
• XLogP: 4.17
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide?

The IUPAC name of N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide (CID 139831104) is N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide.

What is the SMILES notation for N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide?

The canonical SMILES for N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N(Cc3ccccn3)[C@H]3CCN(Cc4csc(C#N)c4)C3=O)cc2c1.

What is the InChIKey of N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide?

The InChIKey is IMDFDCQFQUTEQO-SANMLTNESA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-35-23-7-5-20-6-8-25(14-21(20)13-23)37(33,34)31(17-22-4-2-3-10-29-22)26-9-11-30(27(26)32)16-19-12-24(15-28)36-18-19/h2-8,10,12-14,18,26H,9,11,16-17H2,1H3/t26-/m0/s1.

What are the key properties of N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide?

N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide has a molecular weight of 532.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 139831104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).