[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

C23H25N3O6S — CID 66645189

IUPAC[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(C#N)CNC(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H25N3O6S/c1-33(30,31)20-4-2-3-18(13-20)16-5-7-17(8-6-16)19(14-24)15-25-21(27)23(26-22(28)29)9-11-32-12-10-23/h2-8,13,19,26H,9-12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyKYHKMXRIXDUSHZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.30
Rot. Bonds7

About [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 66645189) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID66645189
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(C#N)CNC(=O)C3(NC(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C23H25N3O6S/c1-33(30,31)20-4-2-3-18(13-20)16-5-7-17(8-6-16)19(14-24)15-25-21(27)23(26-22(28)29)9-11-32-12-10-23/h2-8,13,19,26H,9-12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyKYHKMXRIXDUSHZ-UHFFFAOYSA-N
XLogP2.30
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (CID 66645189) is [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is CS(=O)(=O)c1cccc(-c2ccc(C(C#N)CNC(=O)C3(NC(=O)O)CCOCC3)cc2)c1.
What is the InChIKey of [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is KYHKMXRIXDUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-33(30,31)20-4-2-3-18(13-20)16-5-7-17(8-6-16)19(14-24)15-25-21(27)23(26-22(28)29)9-11-32-12-10-23/h2-8,13,19,26H,9-12,15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 471.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-2-[4-(3-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 66645189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).