2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid

C34H36N2O7S — CID 69103151

IUPAC2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C34H36N2O7S/c1-24(2)43-32-21-29(17-18-30(32)33(38)35-44(41,42)23-26-9-5-3-6-10-26)27-15-13-25(14-16-27)19-20-36(34(39)40)22-31(37)28-11-7-4-8-12-28/h3-18,21,24,31,37H,19-20,22-23H2,1-2H3,(H,35,38)(H,39,40)/t31-/m1/s1
InChIKeySDWPBOYHIPYSKS-WJOKGBTCSA-N
MW616.74 g/mol
LogP5.66
Rot. Bonds13

About 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid

2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid (PubChem CID 69103151) has the molecular formula C34H36N2O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
PubChem CID69103151
Molecular FormulaC34H36N2O7S
Molecular Weight616.74 g/mol
Exact Mass616.22
IUPAC Name2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C34H36N2O7S/c1-24(2)43-32-21-29(17-18-30(32)33(38)35-44(41,42)23-26-9-5-3-6-10-26)27-15-13-25(14-16-27)19-20-36(34(39)40)22-31(37)28-11-7-4-8-12-28/h3-18,21,24,31,37H,19-20,22-23H2,1-2H3,(H,35,38)(H,39,40)/t31-/m1/s1
InChIKeySDWPBOYHIPYSKS-WJOKGBTCSA-N
XLogP5.66
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid?
The IUPAC name of 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid (CID 69103151) is 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid.
What is the SMILES notation for 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid?
The canonical SMILES for 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid is CC(C)Oc1cc(-c2ccc(CCN(C[C@@H](O)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid?
The InChIKey is SDWPBOYHIPYSKS-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36N2O7S/c1-24(2)43-32-21-29(17-18-30(32)33(38)35-44(41,42)23-26-9-5-3-6-10-26)27-15-13-25(14-16-27)19-20-36(34(39)40)22-31(37)28-11-7-4-8-12-28/h3-18,21,24,31,37H,19-20,22-23H2,1-2H3,(H,35,38)(H,39,40)/t31-/m1/s1.
What are the key properties of 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid?
2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid has a molecular weight of 616.74 g/mol, XLogP of 5.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid is sourced from PubChem (CID 69103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).