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

C18H23N3O4S — CID 118540892

IUPAC1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C)c1O
InChIInChI=1S/C18H23N3O4S/c1-11-6-5-7-13(11)20-17(23)21-14-9-8-12(10-19)16(15(14)22)26(24,25)18(2,3)4/h6,8-9,13,22H,5,7H2,1-4H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyBJFCUPZGDUWSBC-CYBMUJFWSA-N
MW377.47 g/mol
LogP3.07
Rot. Bonds3

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

1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118540892) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118540892
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C)c1O
InChIInChI=1S/C18H23N3O4S/c1-11-6-5-7-13(11)20-17(23)21-14-9-8-12(10-19)16(15(14)22)26(24,25)18(2,3)4/h6,8-9,13,22H,5,7H2,1-4H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyBJFCUPZGDUWSBC-CYBMUJFWSA-N
XLogP3.07
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118540892) is 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)C)c1O.
What is the InChIKey of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is BJFCUPZGDUWSBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11-6-5-7-13(11)20-17(23)21-14-9-8-12(10-19)16(15(14)22)26(24,25)18(2,3)4/h6,8-9,13,22H,5,7H2,1-4H3,(H2,20,21,23)/t13-/m1/s1.
What are the key properties of 1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 377.47 g/mol, XLogP of 3.07, 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-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118540892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).