5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

C19H26ClFN4O4S2 — CID 146472142

IUPAC5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
SMILESCN(C)[C@H]1CCCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=CO
InChIInChI=1S/C18H24ClFN4O2S2.CH2O2/c1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18;2-1-3/h8-11,14,16,22H,3-7H2,1-2H3,(H,21,23);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyFKZZRAZIZSZXKY-DMLYUBSXSA-N
MW493.03 g/mol
LogP4.11
Rot. Bonds6

About 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (PubChem CID 146472142) has the molecular formula C19H26ClFN4O4S2 and a molecular weight of 493.03 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
PubChem CID146472142
Molecular FormulaC19H26ClFN4O4S2
Molecular Weight493.03 g/mol
Exact Mass492.11
IUPAC Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
SMILESCN(C)[C@H]1CCCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=CO
InChIInChI=1S/C18H24ClFN4O2S2.CH2O2/c1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18;2-1-3/h8-11,14,16,22H,3-7H2,1-2H3,(H,21,23);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyFKZZRAZIZSZXKY-DMLYUBSXSA-N
XLogP4.11
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472104
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429841
5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472180
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459172
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429675
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438239
4-[[(1S,2S)-2-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429630
5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256
5-chloro-2-fluoro-4-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438259
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid (CID 146472142) is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is CN(C)[C@H]1CCCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.O=CO.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?
The InChIKey is FKZZRAZIZSZXKY-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H24ClFN4O2S2.CH2O2/c1-24(2)16-7-5-3-4-6-14(16)22-15-11-13(20)17(10-12(15)19)28(25,26)23-18-21-8-9-27-18;2-1-3/h8-11,14,16,22H,3-7H2,1-2H3,(H,21,23);1H,(H,2,3)/t14-,16-;/m0./s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid?
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid has a molecular weight of 493.03 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid is sourced from PubChem (CID 146472142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).