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

C20H27ClN2O5S — CID 129316028

IUPAC1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1
InChIInChI=1S/C20H27ClN2O5S/c1-3-20(9-11-28-12-10-20)29(26,27)18-14(21)7-8-16(17(18)24)23-19(25)22-15-6-4-5-13(15)2/h5,7-8,15,24H,3-4,6,9-12H2,1-2H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyUKHDHZFUWOGKFY-OAHLLOKOSA-N
MW442.97 g/mol
LogP4.01
Rot. Bonds5

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

1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 129316028) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID129316028
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Name1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1
InChIInChI=1S/C20H27ClN2O5S/c1-3-20(9-11-28-12-10-20)29(26,27)18-14(21)7-8-16(17(18)24)23-19(25)22-15-6-4-5-13(15)2/h5,7-8,15,24H,3-4,6,9-12H2,1-2H3,(H2,22,23,25)/t15-/m1/s1
InChIKeyUKHDHZFUWOGKFY-OAHLLOKOSA-N
XLogP4.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.01
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-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 129316028) is 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1.
What is the InChIKey of 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is UKHDHZFUWOGKFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c1-3-20(9-11-28-12-10-20)29(26,27)18-14(21)7-8-16(17(18)24)23-19(25)22-15-6-4-5-13(15)2/h5,7-8,15,24H,3-4,6,9-12H2,1-2H3,(H2,22,23,25)/t15-/m1/s1.
What are the key properties of 1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 442.97 g/mol, XLogP of 4.01, 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-(4-ethyloxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 129316028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).