3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C14H14ClF2N3O2S2 — CID 177006581

IUPAC3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)c(F)c2Cl)C1
InChIInChI=1S/C14H14ClF2N3O2S2/c1-8-2-4-20(7-8)10-6-9(16)13(12(17)11(10)15)24(21,22)19-14-18-3-5-23-14/h3,5-6,8H,2,4,7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyUQLZERACZMFZGE-MRVPVSSYSA-N
MW393.87 g/mol
LogP3.72
Rot. Bonds4

About 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 177006581) has the molecular formula C14H14ClF2N3O2S2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID177006581
Molecular FormulaC14H14ClF2N3O2S2
Molecular Weight393.87 g/mol
Exact Mass393.02
IUPAC Name3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)c(F)c2Cl)C1
InChIInChI=1S/C14H14ClF2N3O2S2/c1-8-2-4-20(7-8)10-6-9(16)13(12(17)11(10)15)24(21,22)19-14-18-3-5-23-14/h3,5-6,8H,2,4,7H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyUQLZERACZMFZGE-MRVPVSSYSA-N
XLogP3.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[(8R)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 91666645
Nav1.7-IN-3
CID 118112300
5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109014
5-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109161
5-chloro-4-[[(8S)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109201
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109302
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 118109319
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109356
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109371
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454789
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454857
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 177006581) is 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UQLZERACZMFZGE-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2S2/c1-8-2-4-20(7-8)10-6-9(16)13(12(17)11(10)15)24(21,22)19-14-18-3-5-23-14/h3,5-6,8H,2,4,7H2,1H3,(H,18,19)/t8-/m1/s1.
What are the key properties of 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 393.87 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 177006581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).