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

C18H21ClF2N2O4S — CID 123246393

IUPAC1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(C(F)F)C2)c1O
InChIInChI=1S/C18H21ClF2N2O4S/c1-9-3-2-4-13(9)22-18(25)23-14-6-5-12(19)16(15(14)24)28(26,27)11-7-10(8-11)17(20)21/h3,5-6,10-11,13,17,24H,2,4,7-8H2,1H3,(H2,22,23,25)
InChIKeySZKAYNUTBSYBLK-UHFFFAOYSA-N
MW434.89 g/mol
LogP4.09
Rot. Bonds5

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

1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (PubChem CID 123246393) has the molecular formula C18H21ClF2N2O4S and a molecular weight of 434.89 g/mol. Its IUPAC name is 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
PubChem CID123246393
Molecular FormulaC18H21ClF2N2O4S
Molecular Weight434.89 g/mol
Exact Mass434.09
IUPAC Name1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(C(F)F)C2)c1O
InChIInChI=1S/C18H21ClF2N2O4S/c1-9-3-2-4-13(9)22-18(25)23-14-6-5-12(19)16(15(14)24)28(26,27)11-7-10(8-11)17(20)21/h3,5-6,10-11,13,17,24H,2,4,7-8H2,1H3,(H2,22,23,25)
InChIKeySZKAYNUTBSYBLK-UHFFFAOYSA-N
XLogP4.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The IUPAC name of 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (CID 123246393) is 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The canonical SMILES for 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(C(F)F)C2)c1O.
What is the InChIKey of 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The InChIKey is SZKAYNUTBSYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N2O4S/c1-9-3-2-4-13(9)22-18(25)23-14-6-5-12(19)16(15(14)24)28(26,27)11-7-10(8-11)17(20)21/h3,5-6,10-11,13,17,24H,2,4,7-8H2,1H3,(H2,22,23,25).
What are the key properties of 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea has a molecular weight of 434.89 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is sourced from PubChem (CID 123246393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).