[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate

C19H18ClN5O4S — CID 87490870

IUPAC[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate
SMILESCc1c(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OS(N)(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18ClN5O4S/c1-11-15(9-8-14(10-21)16(11)20)23-17(12(2)29-30(22,26)27)19-25-24-18(28-19)13-6-4-3-5-7-13/h3-9,12,17,23H,1-2H3,(H2,22,26,27)/t12-,17+/m0/s1
InChIKeyXQXISZNAZNBUHD-YVEFUNNKSA-N
MW447.90 g/mol
LogP3.33
Rot. Bonds7

About [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate

[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate (PubChem CID 87490870) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate.

Molecular Properties

Compound Name[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate
PubChem CID87490870
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate
SMILESCc1c(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OS(N)(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18ClN5O4S/c1-11-15(9-8-14(10-21)16(11)20)23-17(12(2)29-30(22,26)27)19-25-24-18(28-19)13-6-4-3-5-7-13/h3-9,12,17,23H,1-2H3,(H2,22,26,27)/t12-,17+/m0/s1
InChIKeyXQXISZNAZNBUHD-YVEFUNNKSA-N
XLogP3.33
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67007036
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 68639379
2-chloro-4-[[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67006124
N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 72539616
2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
benzoyl chloride;[4-[5-[(1R,2S)-2-benzoyloxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl] benzoate;2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 159167393
4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
CID 143851389
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
CID 166045132
4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile
CID 67006759
[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
CID 59193083
4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 67006030

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate?
The IUPAC name of [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate (CID 87490870) is [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate.
What is the SMILES notation for [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate?
The canonical SMILES for [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate is Cc1c(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OS(N)(=O)=O)ccc(C#N)c1Cl.
What is the InChIKey of [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate?
The InChIKey is XQXISZNAZNBUHD-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c1-11-15(9-8-14(10-21)16(11)20)23-17(12(2)29-30(22,26)27)19-25-24-18(28-19)13-6-4-3-5-7-13/h3-9,12,17,23H,1-2H3,(H2,22,26,27)/t12-,17+/m0/s1.
What are the key properties of [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate?
[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate has a molecular weight of 447.90 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate is sourced from PubChem (CID 87490870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).