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

C22H30ClN3O4S — CID 129316018

IUPAC1-[4-chloro-3-(1-cyclobutylpiperidin-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)C2CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C22H30ClN3O4S/c1-14-4-2-7-18(14)24-22(28)25-19-9-8-17(23)21(20(19)27)31(29,30)16-10-12-26(13-11-16)15-5-3-6-15/h4,8-9,15-16,18,27H,2-3,5-7,10-13H2,1H3,(H2,24,25,28)/t18-/m1/s1
InChIKeyKXQRGBLDLNGRKH-GOSISDBHSA-N
MW468.02 g/mol
LogP4.07
Rot. Bonds5

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

1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 129316018) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID129316018
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Name1-[4-chloro-3-(1-cyclobutylpiperidin-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)C2CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C22H30ClN3O4S/c1-14-4-2-7-18(14)24-22(28)25-19-9-8-17(23)21(20(19)27)31(29,30)16-10-12-26(13-11-16)15-5-3-6-15/h4,8-9,15-16,18,27H,2-3,5-7,10-13H2,1H3,(H2,24,25,28)/t18-/m1/s1
InChIKeyKXQRGBLDLNGRKH-GOSISDBHSA-N
XLogP4.07
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 54.07
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-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 129316018) is 1-[4-chloro-3-(1-cyclobutylpiperidin-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-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(1-cyclobutylpiperidin-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)C2CCN(C3CCC3)CC2)c1O.
What is the InChIKey of 1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is KXQRGBLDLNGRKH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-14-4-2-7-18(14)24-22(28)25-19-9-8-17(23)21(20(19)27)31(29,30)16-10-12-26(13-11-16)15-5-3-6-15/h4,8-9,15-16,18,27H,2-3,5-7,10-13H2,1H3,(H2,24,25,28)/t18-/m1/s1.
What are the key properties of 1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 468.02 g/mol, XLogP of 4.07, 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-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 129316018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).