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

C20H27ClFN3O4S — CID 118554787

IUPAC1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-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(CCF)CC2)c1O
InChIInChI=1S/C20H27ClFN3O4S/c1-13-3-2-4-16(13)23-20(27)24-17-6-5-15(21)19(18(17)26)30(28,29)14-7-10-25(11-8-14)12-9-22/h3,5-6,14,16,26H,2,4,7-12H2,1H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyGDJHIGXBVQKCHB-MRXNPFEDSA-N
MW459.97 g/mol
LogP3.48
Rot. Bonds6

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

1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554787) has the molecular formula C20H27ClFN3O4S and a molecular weight of 459.97 g/mol. Its IUPAC name is 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554787
Molecular FormulaC20H27ClFN3O4S
Molecular Weight459.97 g/mol
Exact Mass459.14
IUPAC Name1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-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(CCF)CC2)c1O
InChIInChI=1S/C20H27ClFN3O4S/c1-13-3-2-4-16(13)23-20(27)24-17-6-5-15(21)19(18(17)26)30(28,29)14-7-10-25(11-8-14)12-9-22/h3,5-6,14,16,26H,2,4,7-12H2,1H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyGDJHIGXBVQKCHB-MRXNPFEDSA-N
XLogP3.48
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.48
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

Elubrixin
CID 10479502
Danirixin
CID 24780598
1-(2-Chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 9956678
1-(4-Chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180198
1-(4-Chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180199
1-(4-Chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180205
Cxcr2-IN-2
CID 100951623
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540482
(R,R)-Cxcr2-IN-2
CID 118540525
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540567
1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540730
1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540867

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554787) is 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-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-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-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(CCF)CC2)c1O.
What is the InChIKey of 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is GDJHIGXBVQKCHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27ClFN3O4S/c1-13-3-2-4-16(13)23-20(27)24-17-6-5-15(21)19(18(17)26)30(28,29)14-7-10-25(11-8-14)12-9-22/h3,5-6,14,16,26H,2,4,7-12H2,1H3,(H2,23,24,27)/t16-/m1/s1.
What are the key properties of 1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 459.97 g/mol, XLogP of 3.48, 6 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-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).