5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide

C26H21ClF5N3O3S2 — CID 134598820

IUPAC5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@H](c3ccccc3F)C(F)(F)F)cc2F)c(C)c1
InChIInChI=1S/C26H21ClF5N3O3S2/c1-15-11-17(38-2)8-7-16(15)14-35(25-33-9-10-39-25)40(36,37)23-12-19(27)22(13-21(23)29)34-24(26(30,31)32)18-5-3-4-6-20(18)28/h3-13,24,34H,14H2,1-2H3/t24-/m1/s1
InChIKeyKUXLEXISOQKVDC-XMMPIXPASA-N
MW618.05 g/mol
LogP7.50
Rot. Bonds9

About 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide (PubChem CID 134598820) has the molecular formula C26H21ClF5N3O3S2 and a molecular weight of 618.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide
PubChem CID134598820
Molecular FormulaC26H21ClF5N3O3S2
Molecular Weight618.05 g/mol
Exact Mass617.06
IUPAC Name5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@H](c3ccccc3F)C(F)(F)F)cc2F)c(C)c1
InChIInChI=1S/C26H21ClF5N3O3S2/c1-15-11-17(38-2)8-7-16(15)14-35(25-33-9-10-39-25)40(36,37)23-12-19(27)22(13-21(23)29)34-24(26(30,31)32)18-5-3-4-6-20(18)28/h3-13,24,34H,14H2,1-2H3/t24-/m1/s1
InChIKeyKUXLEXISOQKVDC-XMMPIXPASA-N
XLogP7.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134598619
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522745
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586604
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477282
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429845
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4R)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429842
2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide (CID 134598820) is 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@H](c3ccccc3F)C(F)(F)F)cc2F)c(C)c1.
What is the InChIKey of 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide?
The InChIKey is KUXLEXISOQKVDC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21ClF5N3O3S2/c1-15-11-17(38-2)8-7-16(15)14-35(25-33-9-10-39-25)40(36,37)23-12-19(27)22(13-21(23)29)34-24(26(30,31)32)18-5-3-4-6-20(18)28/h3-13,24,34H,14H2,1-2H3/t24-/m1/s1.
What are the key properties of 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide has a molecular weight of 618.05 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)-4-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]benzenesulfonamide is sourced from PubChem (CID 134598820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).