2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

C37H41ClN2O6S — CID 175657987

IUPAC2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@H]1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc(Cl)c(C#N)c4)cc3)CC2)CO[C@@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C37H41ClN2O6S/c1-23(2)28-16-25(5)35(33(18-28)45-21-34(41)42)36-31(24(3)4)19-37(22-46-36)12-14-40(15-13-37)47(43,44)30-9-6-26(7-10-30)27-8-11-32(38)29(17-27)20-39/h6-11,16-18,23,31,36H,3,12-15,19,21-22H2,1-2,4-5H3,(H,41,42)/t31-,36+/m1/s1
InChIKeyFZOBOIJRFDGQGW-PJTQZDKOSA-N
MW677.26 g/mol
LogP7.90
Rot. Bonds9

About 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (PubChem CID 175657987) has the molecular formula C37H41ClN2O6S and a molecular weight of 677.26 g/mol. Its IUPAC name is 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
PubChem CID175657987
Molecular FormulaC37H41ClN2O6S
Molecular Weight677.26 g/mol
Exact Mass676.24
IUPAC Name2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@H]1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc(Cl)c(C#N)c4)cc3)CC2)CO[C@@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C37H41ClN2O6S/c1-23(2)28-16-25(5)35(33(18-28)45-21-34(41)42)36-31(24(3)4)19-37(22-46-36)12-14-40(15-13-37)47(43,44)30-9-6-26(7-10-30)27-8-11-32(38)29(17-27)20-39/h6-11,16-18,23,31,36H,3,12-15,19,21-22H2,1-2,4-5H3,(H,41,42)/t31-,36+/m1/s1
InChIKeyFZOBOIJRFDGQGW-PJTQZDKOSA-N
XLogP7.90
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.26
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175662330
2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175659279
(3R)-3-(methoxymethyl)-8-(3-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decane
CID 97473995
2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
CID 154744045
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
CID 155867071
2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
2-[2-chloro-4-[4-(1-morpholin-4-ylethyl)phenyl]phenoxy]acetic acid
CID 122558845
2-[4-chloro-2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-propan-2-yl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
CID 175657571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (CID 175657987) is 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is C=C(C)[C@H]1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc(Cl)c(C#N)c4)cc3)CC2)CO[C@@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O.
What is the InChIKey of 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The InChIKey is FZOBOIJRFDGQGW-PJTQZDKOSA-N. The full InChI is InChI=1S/C37H41ClN2O6S/c1-23(2)28-16-25(5)35(33(18-28)45-21-34(41)42)36-31(24(3)4)19-37(22-46-36)12-14-40(15-13-37)47(43,44)30-9-6-26(7-10-30)27-8-11-32(38)29(17-27)20-39/h6-11,16-18,23,31,36H,3,12-15,19,21-22H2,1-2,4-5H3,(H,41,42)/t31-,36+/m1/s1.
What are the key properties of 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 677.26 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 175657987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).