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

C21H22ClFN4O5S — CID 91358611

IUPAC1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N=O)C3)c1O
InChIInChI=1S/C21H22ClFN4O5S/c1-11-16(23)3-2-4-17(11)24-21(29)25-18-8-7-15(22)20(19(18)28)33(31,32)27-13-5-6-14(27)10-12(9-13)26-30/h2-4,7-8,12-14,28H,5-6,9-10H2,1H3,(H2,24,25,29)/t12?,13-,14+
InChIKeyWGUVCLALGPVBKX-AGUYFDCRSA-N
MW496.95 g/mol
LogP4.59
Rot. Bonds5

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

1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 91358611) has the molecular formula C21H22ClFN4O5S and a molecular weight of 496.95 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
PubChem CID91358611
Molecular FormulaC21H22ClFN4O5S
Molecular Weight496.95 g/mol
Exact Mass496.10
IUPAC Name1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N=O)C3)c1O
InChIInChI=1S/C21H22ClFN4O5S/c1-11-16(23)3-2-4-17(11)24-21(29)25-18-8-7-15(22)20(19(18)28)33(31,32)27-13-5-6-14(27)10-12(9-13)26-30/h2-4,7-8,12-14,28H,5-6,9-10H2,1H3,(H2,24,25,29)/t12?,13-,14+
InChIKeyWGUVCLALGPVBKX-AGUYFDCRSA-N
XLogP4.59
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea (CID 91358611) is 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(N=O)C3)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is WGUVCLALGPVBKX-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H22ClFN4O5S/c1-11-16(23)3-2-4-17(11)24-21(29)25-18-8-7-15(22)20(19(18)28)33(31,32)27-13-5-6-14(27)10-12(9-13)26-30/h2-4,7-8,12-14,28H,5-6,9-10H2,1H3,(H2,24,25,29)/t12?,13-,14+.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea?
1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 496.95 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 91358611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).