tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate

C33H45ClF4N6O7S3 — CID 162425766

IUPACtert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(N[S@](=O)C(C)(C)C)C(F)(F)F)[C@@H](C)NC(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H45ClF4N6O7S3/c1-19(42-30(45)51-31(2,3)4)21(12-28(33(36,37)38)43-53(46)32(5,6)7)16-39-25-15-24(35)27(14-23(25)34)54(47,48)44(29-40-18-41-52-29)17-20-10-11-22(49-8)13-26(20)50-9/h10-11,13-15,18-19,21,28,39,43H,12,16-17H2,1-9H3,(H,42,45)/t19-,21+,28?,53-/m1/s1
InChIKeyOJTFMCRRQSXBRT-MTIAWDLGSA-N
MW845.40 g/mol
LogP7.06
Rot. Bonds16

About tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate

tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate (PubChem CID 162425766) has the molecular formula C33H45ClF4N6O7S3 and a molecular weight of 845.40 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate
PubChem CID162425766
Molecular FormulaC33H45ClF4N6O7S3
Molecular Weight845.40 g/mol
Exact Mass844.21
IUPAC Nametert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(N[S@](=O)C(C)(C)C)C(F)(F)F)[C@@H](C)NC(=O)OC(C)(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H45ClF4N6O7S3/c1-19(42-30(45)51-31(2,3)4)21(12-28(33(36,37)38)43-53(46)32(5,6)7)16-39-25-15-24(35)27(14-23(25)34)54(47,48)44(29-40-18-41-52-29)17-20-10-11-22(49-8)13-26(20)50-9/h10-11,13-15,18-19,21,28,39,43H,12,16-17H2,1-9H3,(H,42,45)/t19-,21+,28?,53-/m1/s1
InChIKeyOJTFMCRRQSXBRT-MTIAWDLGSA-N
XLogP7.06
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.40
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate 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

tert-butyl N-[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129258062
[7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
CID 146630068
[(2R,3S)-7-(carboxyamino)-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-methylanilino]methyl]-5,5-dimethylheptan-2-yl]carbamic acid
CID 146630067
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
tert-butyl (2S)-2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
CID 129251646
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
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730
ethyl 3-[4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-2,5-difluorophenoxy]-5-(trifluoromethyl)benzoate
CID 118342844
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
tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane
CID 145335598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate (CID 162425766) is tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(Cl)c(NC[C@H](CC(N[S@](=O)C(C)(C)C)C(F)(F)F)[C@@H](C)NC(=O)OC(C)(C)C)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate?
The InChIKey is OJTFMCRRQSXBRT-MTIAWDLGSA-N. The full InChI is InChI=1S/C33H45ClF4N6O7S3/c1-19(42-30(45)51-31(2,3)4)21(12-28(33(36,37)38)43-53(46)32(5,6)7)16-39-25-15-24(35)27(14-23(25)34)54(47,48)44(29-40-18-41-52-29)17-20-10-11-22(49-8)13-26(20)50-9/h10-11,13-15,18-19,21,28,39,43H,12,16-17H2,1-9H3,(H,42,45)/t19-,21+,28?,53-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate has a molecular weight of 845.40 g/mol, XLogP of 7.06, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5-[[(R)-tert-butylsulfinyl]amino]-3-[[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluoroanilino]methyl]-6,6,6-trifluorohexan-2-yl]carbamate is sourced from PubChem (CID 162425766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).