tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C22H21Cl2F2N3O4S2 — CID 134598618

IUPACtert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C22H21Cl2F2N3O4S2/c1-12(13-6-5-7-14(23)20(13)26)28-17-9-16(25)18(8-15(17)24)35(31,32)29(19-10-34-11-27-19)21(30)33-22(2,3)4/h5-12,28H,1-4H3/t12-/m0/s1
InChIKeyYERMASVOFFRCTJ-LBPRGKRZSA-N
MW564.46 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134598618) has the molecular formula C22H21Cl2F2N3O4S2 and a molecular weight of 564.46 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID134598618
Molecular FormulaC22H21Cl2F2N3O4S2
Molecular Weight564.46 g/mol
Exact Mass563.03
IUPAC Nametert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C22H21Cl2F2N3O4S2/c1-12(13-6-5-7-14(23)20(13)26)28-17-9-16(25)18(8-15(17)24)35(31,32)29(19-10-34-11-27-19)21(30)33-22(2,3)4/h5-12,28H,1-4H3/t12-/m0/s1
InChIKeyYERMASVOFFRCTJ-LBPRGKRZSA-N
XLogP7.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134604787
tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134601935
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
[5-chloro-4-[1-[5-(2-ethoxyethenyl)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586468
tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 163364654
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
CID 135325345
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393
[3-chloro-4-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585825
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-cyano-N-methylanilino]ethyl-methylcarbamic acid
CID 135325262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 134598618) is tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is C[C@H](Nc1cc(F)c(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)cc1Cl)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is YERMASVOFFRCTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21Cl2F2N3O4S2/c1-12(13-6-5-7-14(23)20(13)26)28-17-9-16(25)18(8-15(17)24)35(31,32)29(19-10-34-11-27-19)21(30)33-22(2,3)4/h5-12,28H,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 564.46 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134598618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).