4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide

C25H30ClFN4O4S2 — CID 140862807

IUPAC4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nc(C)cs2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C25H30ClFN4O4S2/c1-15-14-36-25(29-15)31(13-16-8-9-17(34-2)10-23(16)35-3)37(32,33)24-11-18(26)22(12-19(24)27)30-21-7-5-4-6-20(21)28/h8-12,14,20-21,30H,4-7,13,28H2,1-3H3/t20-,21-/m0/s1
InChIKeyRSOQULSQAVELFY-SFTDATJTSA-N
MW569.12 g/mol
LogP5.34
Rot. Bonds9

About 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide

4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 140862807) has the molecular formula C25H30ClFN4O4S2 and a molecular weight of 569.12 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID140862807
Molecular FormulaC25H30ClFN4O4S2
Molecular Weight569.12 g/mol
Exact Mass568.14
IUPAC Name4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nc(C)cs2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1
InChIInChI=1S/C25H30ClFN4O4S2/c1-15-14-36-25(29-15)31(13-16-8-9-17(34-2)10-23(16)35-3)37(32,33)24-11-18(26)22(12-19(24)27)30-21-7-5-4-6-20(21)28/h8-12,14,20-21,30H,4-7,13,28H2,1-3H3/t20-,21-/m0/s1
InChIKeyRSOQULSQAVELFY-SFTDATJTSA-N
XLogP5.34
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
5-chloro-4-[[(4S,6R)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(4S,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159189532
5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429855
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118109227
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
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]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
4-[[(1S,2S,4R)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433757

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 140862807) is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nc(C)cs2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N)cc2F)c(OC)c1.
What is the InChIKey of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RSOQULSQAVELFY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30ClFN4O4S2/c1-15-14-36-25(29-15)31(13-16-8-9-17(34-2)10-23(16)35-3)37(32,33)24-11-18(26)22(12-19(24)27)30-21-7-5-4-6-20(21)28/h8-12,14,20-21,30H,4-7,13,28H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 569.12 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 140862807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).