(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide

C21H22ClFN4O5S — CID 168820374

IUPAC(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
SMILESC=CC(=O)N1CCN2Cc3c(S(=O)(=O)NC)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C21H22ClFN4O5S/c1-3-16(29)27-8-7-26-10-13-20(32-11-12(26)9-27)18(22)19(25-21(13)33(30,31)24-2)17-14(23)5-4-6-15(17)28/h3-6,12,24,28H,1,7-11H2,2H3/t12-/m1/s1
InChIKeyDAAIUBJKUCPSDA-GFCCVEGCSA-N
MW496.95 g/mol
LogP1.75
Rot. Bonds4

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide (PubChem CID 168820374) has the molecular formula C21H22ClFN4O5S and a molecular weight of 496.95 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide.

Molecular Properties

Compound Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
PubChem CID168820374
Molecular FormulaC21H22ClFN4O5S
Molecular Weight496.95 g/mol
Exact Mass496.10
IUPAC Name(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
SMILESC=CC(=O)N1CCN2Cc3c(S(=O)(=O)NC)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C21H22ClFN4O5S/c1-3-16(29)27-8-7-26-10-13-20(32-11-12(26)9-27)18(22)19(25-21(13)33(30,31)24-2)17-14(23)5-4-6-15(17)28/h3-6,12,24,28H,1,7-11H2,2H3/t12-/m1/s1
InChIKeyDAAIUBJKUCPSDA-GFCCVEGCSA-N
XLogP1.75
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
CID 166869912
1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168821107
1-[(8R)-12-chloro-13-(2-fluoro-6-hydroxyphenyl)-17-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-6-yl]prop-2-en-1-one
CID 155684496
1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168820540
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820877
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
(11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870538
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869438
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-2-methylmorpholin-4-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869585
(11R)-7-chloro-4-[(2S,3R)-2,3-dimethyl-4-(trifluoromethyl)piperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870218
(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870706

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide?
The IUPAC name of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide (CID 168820374) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide.
What is the SMILES notation for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide?
The canonical SMILES for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide is C=CC(=O)N1CCN2Cc3c(S(=O)(=O)NC)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide?
The InChIKey is DAAIUBJKUCPSDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22ClFN4O5S/c1-3-16(29)27-8-7-26-10-13-20(32-11-12(26)9-27)18(22)19(25-21(13)33(30,31)24-2)17-14(23)5-4-6-15(17)28/h3-6,12,24,28H,1,7-11H2,2H3/t12-/m1/s1.
What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide?
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide has a molecular weight of 496.95 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide is sourced from PubChem (CID 168820374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).