N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

C27H30N4O5S2 — CID 146346198

About N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (PubChem CID 146346198) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
• PubChem CID: 146346198
• Molecular Formula: C27H30N4O5S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
• SMILES: CS(=O)(=O)Nc1ccc2nc(NC(=O)c3cc4ccccc4cc3OCCCCN3CCOCC3)sc2c1
• InChI: InChI=1S/C27H30N4O5S2/c1-38(33,34)30-21-8-9-23-25(18-21)37-27(28-23)29-26(32)22-16-19-6-2-3-7-20(19)17-24(22)36-13-5-4-10-31-11-14-35-15-12-31/h2-3,6-9,16-18,30H,4-5,10-15H2,1H3,(H,28,29,32)
• InChIKey: ZZPCWEBZSWSSQJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The IUPAC name of N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (CID 146346198) is N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

What is the SMILES notation for N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The canonical SMILES for N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is CS(=O)(=O)Nc1ccc2nc(NC(=O)c3cc4ccccc4cc3OCCCCN3CCOCC3)sc2c1.

What is the InChIKey of N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

The InChIKey is ZZPCWEBZSWSSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-38(33,34)30-21-8-9-23-25(18-21)37-27(28-23)29-26(32)22-16-19-6-2-3-7-20(19)17-24(22)36-13-5-4-10-31-11-14-35-15-12-31/h2-3,6-9,16-18,30H,4-5,10-15H2,1H3,(H,28,29,32).

What are the key properties of N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?

N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 146346198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).