5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide

C21H29ClN2O3S2 — CID 91535537

About 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide

5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide (PubChem CID 91535537) has the molecular formula C21H29ClN2O3S2 and a molecular weight of 457.06 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
• PubChem CID: 91535537
• Molecular Formula: C21H29ClN2O3S2
• Molecular Weight: 457.06 g/mol
• Exact Mass: 456.13
• IUPAC Name: 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
• SMILES: C=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C21H29ClN2O3S2/c1-4-15-23(2)16-7-5-6-8-17-27-19-11-9-18(10-12-19)24(3)29(25,26)21-14-13-20(22)28-21/h4,9-14H,1,5-8,15-17H2,2-3H3
• InChIKey: RKBJPPANKYDFFE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.06
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide (CID 91535537) is 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide is C=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide?

The InChIKey is RKBJPPANKYDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3S2/c1-4-15-23(2)16-7-5-6-8-17-27-19-11-9-18(10-12-19)24(3)29(25,26)21-14-13-20(22)28-21/h4,9-14H,1,5-8,15-17H2,2-3H3.

What are the key properties of 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide?

5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide has a molecular weight of 457.06 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 91535537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).