N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide

C27H30N4O5S — CID 170754179

IUPACN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide
SMILESC[C@H](CCc1ccco1)NCCS(=O)(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-19(5-11-24-4-3-14-35-24)29-13-15-37(33,34)30-23(18-28)16-20-6-8-21(9-7-20)22-10-12-26-25(17-22)31(2)27(32)36-26/h3-4,6-10,12,14,17,19,23,29-30H,5,11,13,15-16H2,1-2H3/t19-,23+/m1/s1
InChIKeyVTGFRFOTWFDXSH-XXBNENTESA-N
MW522.63 g/mol
LogP3.36
Rot. Bonds12

About N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide

N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide (PubChem CID 170754179) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide
PubChem CID170754179
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC NameN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide
SMILESC[C@H](CCc1ccco1)NCCS(=O)(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C27H30N4O5S/c1-19(5-11-24-4-3-14-35-24)29-13-15-37(33,34)30-23(18-28)16-20-6-8-21(9-7-20)22-10-12-26-25(17-22)31(2)27(32)36-26/h3-4,6-10,12,14,17,19,23,29-30H,5,11,13,15-16H2,1-2H3/t19-,23+/m1/s1
InChIKeyVTGFRFOTWFDXSH-XXBNENTESA-N
XLogP3.36
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide (CID 170754179) is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide is C[C@H](CCc1ccco1)NCCS(=O)(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide?
The InChIKey is VTGFRFOTWFDXSH-XXBNENTESA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-19(5-11-24-4-3-14-35-24)29-13-15-37(33,34)30-23(18-28)16-20-6-8-21(9-7-20)22-10-12-26-25(17-22)31(2)27(32)36-26/h3-4,6-10,12,14,17,19,23,29-30H,5,11,13,15-16H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide?
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide has a molecular weight of 522.63 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]ethanesulfonamide is sourced from PubChem (CID 170754179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).