1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C23H32ClN3O4S — CID 129316000

IUPAC1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C23H32ClN3O4S/c1-15-5-3-8-18(15)25-22(29)26-19-10-9-17(24)21(20(19)28)32(30,31)23(2)11-13-27(14-12-23)16-6-4-7-16/h5,9-10,16,18,28H,3-4,6-8,11-14H2,1-2H3,(H2,25,26,29)/t18-/m1/s1
InChIKeyTZMOKLVFRUTZTK-GOSISDBHSA-N
MW482.05 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 129316000) has the molecular formula C23H32ClN3O4S and a molecular weight of 482.05 g/mol. Its IUPAC name is 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID129316000
Molecular FormulaC23H32ClN3O4S
Molecular Weight482.05 g/mol
Exact Mass481.18
IUPAC Name1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C23H32ClN3O4S/c1-15-5-3-8-18(15)25-22(29)26-19-10-9-17(24)21(20(19)28)32(30,31)23(2)11-13-27(14-12-23)16-6-4-7-16/h5,9-10,16,18,28H,3-4,6-8,11-14H2,1-2H3,(H2,25,26,29)/t18-/m1/s1
InChIKeyTZMOKLVFRUTZTK-GOSISDBHSA-N
XLogP4.46
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.46
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 129316000) is 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCN(C3CCC3)CC2)c1O.
What is the InChIKey of 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is TZMOKLVFRUTZTK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32ClN3O4S/c1-15-5-3-8-18(15)25-22(29)26-19-10-9-17(24)21(20(19)28)32(30,31)23(2)11-13-27(14-12-23)16-6-4-7-16/h5,9-10,16,18,28H,3-4,6-8,11-14H2,1-2H3,(H2,25,26,29)/t18-/m1/s1.
What are the key properties of 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 482.05 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 129316000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).