3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H23ClF2N4O3S2 — CID 177006378

About 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 177006378) has the molecular formula C18H23ClF2N4O3S2 and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 177006378
• Molecular Formula: C18H23ClF2N4O3S2
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.09
• IUPAC Name: 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CCN(C)C[C@@]1(OC)CCN(c2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2Cl)C1
• InChI: InChI=1S/C18H23ClF2N4O3S2/c1-4-24(2)9-18(28-3)5-6-25(10-18)13-7-12(20)17(16(21)15(13)19)30(26,27)23-14-8-29-11-22-14/h7-8,11,23H,4-6,9-10H2,1-3H3/t18-/m0/s1
• InChIKey: CWTSVUKFDDKIGC-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 177006378) is 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CCN(C)C[C@@]1(OC)CCN(c2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2Cl)C1.

What is the InChIKey of 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is CWTSVUKFDDKIGC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23ClF2N4O3S2/c1-4-24(2)9-18(28-3)5-6-25(10-18)13-7-12(20)17(16(21)15(13)19)30(26,27)23-14-8-29-11-22-14/h7-8,11,23H,4-6,9-10H2,1-3H3/t18-/m0/s1.

What are the key properties of 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 480.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 177006378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).