1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea

C28H31ClN4O4S — CID 129226715

IUPAC1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C28H31ClN4O4S/c1-28(2,3)32-38(36,37)25-9-5-4-7-23(25)19-10-16-22(17-11-19)33-18-6-8-24(26(33)34)31-27(35)30-21-14-12-20(29)13-15-21/h4-5,7,9-17,24,32H,6,8,18H2,1-3H3,(H2,30,31,35)/t24-/m1/s1
InChIKeyIYYHFGVLULHTSQ-XMMPIXPASA-N
MW555.10 g/mol
LogP5.40
Rot. Bonds6

About 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea

1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea (PubChem CID 129226715) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea
PubChem CID129226715
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC Name1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C28H31ClN4O4S/c1-28(2,3)32-38(36,37)25-9-5-4-7-23(25)19-10-16-22(17-11-19)33-18-6-8-24(26(33)34)31-27(35)30-21-14-12-20(29)13-15-21/h4-5,7,9-17,24,32H,6,8,18H2,1-3H3,(H2,30,31,35)/t24-/m1/s1
InChIKeyIYYHFGVLULHTSQ-XMMPIXPASA-N
XLogP5.40
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea (CID 129226715) is 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea?
The InChIKey is IYYHFGVLULHTSQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-28(2,3)32-38(36,37)25-9-5-4-7-23(25)19-10-16-22(17-11-19)33-18-6-8-24(26(33)34)31-27(35)30-21-14-12-20(29)13-15-21/h4-5,7,9-17,24,32H,6,8,18H2,1-3H3,(H2,30,31,35)/t24-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea?
1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea has a molecular weight of 555.10 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 129226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).