1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea

C22H25ClFN3O4S — CID 58994916

IUPAC1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@@H](C2)N3C)c1O
InChIInChI=1S/C22H25ClFN3O4S/c1-12-17(24)4-3-5-18(12)25-22(29)26-19-9-8-16(23)21(20(19)28)32(30,31)15-10-13-6-7-14(11-15)27(13)2/h3-5,8-9,13-15,28H,6-7,10-11H2,1-2H3,(H2,25,26,29)/t13-,14+,15?
InChIKeyDUNGAEKWCMZUQI-YIONKMFJSA-N
MW481.98 g/mol
LogP4.54
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea

1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 58994916) has the molecular formula C22H25ClFN3O4S and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
PubChem CID58994916
Molecular FormulaC22H25ClFN3O4S
Molecular Weight481.98 g/mol
Exact Mass481.12
IUPAC Name1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@@H](C2)N3C)c1O
InChIInChI=1S/C22H25ClFN3O4S/c1-12-17(24)4-3-5-18(12)25-22(29)26-19-9-8-16(23)21(20(19)28)32(30,31)15-10-13-6-7-14(11-15)27(13)2/h3-5,8-9,13-15,28H,6-7,10-11H2,1-2H3,(H2,25,26,29)/t13-,14+,15?
InChIKeyDUNGAEKWCMZUQI-YIONKMFJSA-N
XLogP4.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea (CID 58994916) is 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@@H](C2)N3C)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is DUNGAEKWCMZUQI-YIONKMFJSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S/c1-12-17(24)4-3-5-18(12)25-22(29)26-19-9-8-16(23)21(20(19)28)32(30,31)15-10-13-6-7-14(11-15)27(13)2/h3-5,8-9,13-15,28H,6-7,10-11H2,1-2H3,(H2,25,26,29)/t13-,14+,15?.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 481.98 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 58994916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).