5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H27BrFN3O4S2 — CID 134586604

IUPAC5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCC(Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Br)c1ccccc1
InChIInChI=1S/C27H27BrFN3O4S2/c1-4-23(18-8-6-5-7-9-18)31-24-16-22(29)26(15-21(24)28)38(33,34)32(27-30-12-13-37-27)17-19-10-11-20(35-2)14-25(19)36-3/h5-16,23,31H,4,17H2,1-3H3
InChIKeyLWLVVEBVCOIZAD-UHFFFAOYSA-N
MW620.57 g/mol
LogP7.02
Rot. Bonds11

About 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134586604) has the molecular formula C27H27BrFN3O4S2 and a molecular weight of 620.57 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134586604
Molecular FormulaC27H27BrFN3O4S2
Molecular Weight620.57 g/mol
Exact Mass619.06
IUPAC Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCC(Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Br)c1ccccc1
InChIInChI=1S/C27H27BrFN3O4S2/c1-4-23(18-8-6-5-7-9-18)31-24-16-22(29)26(15-21(24)28)38(33,34)32(27-30-12-13-37-27)17-19-10-11-20(35-2)14-25(19)36-3/h5-16,23,31H,4,17H2,1-3H3
InChIKeyLWLVVEBVCOIZAD-UHFFFAOYSA-N
XLogP7.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
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
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
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
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
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-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522745
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
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134586604) is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCC(Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2nccs2)cc1Br)c1ccccc1.
What is the InChIKey of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LWLVVEBVCOIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN3O4S2/c1-4-23(18-8-6-5-7-9-18)31-24-16-22(29)26(15-21(24)28)38(33,34)32(27-30-12-13-37-27)17-19-10-11-20(35-2)14-25(19)36-3/h5-16,23,31H,4,17H2,1-3H3.
What are the key properties of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 620.57 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134586604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).