1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea

C17H20ClN3O4S — CID 129315963

IUPAC1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
SMILESCC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O
InChIInChI=1S/C17H20ClN3O4S/c1-17(2,3)26(24,25)15-10(9-19)7-8-13(14(15)22)21-16(23)20-12-6-4-5-11(12)18/h5,7-8,12,22H,4,6H2,1-3H3,(H2,20,21,23)/t12-/m1/s1
InChIKeyBHWKAEZPMCPUGV-GFCCVEGCSA-N
MW397.88 g/mol
LogP3.24
Rot. Bonds3

About 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea

1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea (PubChem CID 129315963) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
PubChem CID129315963
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
SMILESCC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O
InChIInChI=1S/C17H20ClN3O4S/c1-17(2,3)26(24,25)15-10(9-19)7-8-13(14(15)22)21-16(23)20-12-6-4-5-11(12)18/h5,7-8,12,22H,4,6H2,1-3H3,(H2,20,21,23)/t12-/m1/s1
InChIKeyBHWKAEZPMCPUGV-GFCCVEGCSA-N
XLogP3.24
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea (CID 129315963) is 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea is CC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O.
What is the InChIKey of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea?
The InChIKey is BHWKAEZPMCPUGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-17(2,3)26(24,25)15-10(9-19)7-8-13(14(15)22)21-16(23)20-12-6-4-5-11(12)18/h5,7-8,12,22H,4,6H2,1-3H3,(H2,20,21,23)/t12-/m1/s1.
What are the key properties of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea?
1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea has a molecular weight of 397.88 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea is sourced from PubChem (CID 129315963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).